Mercurial > repos > recetox > matchms_fingerprint_similarity
comparison test-data/remove_spectra/require_inchi.msp @ 15:c2d546691b7a draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
| author | recetox |
|---|---|
| date | Thu, 30 May 2024 18:08:52 +0000 |
| parents | |
| children |
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| 14:cdb41d95648c | 15:c2d546691b7a |
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| 1 FORMULA: C34H54O4 | |
| 2 CASNO: 2000774-54-3 | |
| 3 ID: 36905 | |
| 4 COMMENT: SpectrumID: 1800193; Source: PA-7-239-4(DIP); DOI: 10.1002_(SICI)1099-1565(199605)7_3_136; Class: Triterpenoids; CASRN not real! |RI:3353| | |
| 5 COMPOUND_NAME: ((1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)icosahydro-1H-cyclopenta[a]chrysen-3a-yl)methyl acetate | |
| 6 PARENT_MASS: 526.40221 | |
| 7 RETENTION_INDEX: 3353.0 | |
| 8 PUBCHEMID: 236415 | |
| 9 NOMINAL_MASS: 526 | |
| 10 INCHI: InChI=1S/C34H54O4/c1-21(2)24-12-17-34(20-37-22(3)35)19-18-32(8)25(29(24)34)10-11-27-31(7)15-14-28(38-23(4)36)30(5,6)26(31)13-16-33(27,32)9/h24-29H,1,10-20H2,2-9H3/t24-,25+,26-,27+,28-,29+,31-,32+,33+,34+/m0/s1 | |
| 11 SMILES: C=C(C)[C@@H]1CC[C@]2(COC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | |
| 12 NUM PEAKS: 14 | |
| 13 189.0 419.62 | |
| 14 203.0 249.77 | |
| 15 216.0 149.86 | |
| 16 262.0 79.93 | |
| 17 276.0 49.95 | |
| 18 393.0 149.86 | |
| 19 423.0 219.8 | |
| 20 453.0 179.84 | |
| 21 466.0 999.0 | |
| 22 526.0 179.84 | |
| 23 527.0 68.94 | |
| 24 528.0 14.29 | |
| 25 529.0 2.1 | |
| 26 530.0 0.2 | |
| 27 |