CID 135499489
(2s)-n-[(2e,4z,6s,7r)-7-[(2s,3s,4r,5r)-3,4-dihydroxy-5-[(1e,3e,5e)-7-(4-hydroxy-2-oxo-1h-pyridin-3-yl)-6-methyl-7-oxo-hepta-1,3,5-trienyl]tetrahydrofuran-2-yl]-6-methoxy-5-methyl-octa-2,4-dienyl]-2-methoxy-2-[(2s,3r,4r,6s)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1e,3e)-penta-1,3-dienyl]tetrahydropyran-2-yl]acetamide
Structural Information
- Molecular Formula
- C42H58N2O13
- SMILES
- C/C=C/C=C/[C@H]1C([C@H]([C@H]([C@](O1)([C@@H](C(=O)NC/C=C/C=C(/C)\[C@H]([C@@H](C)[C@H]2[C@H]([C@H]([C@H](O2)/C=C/C=C/C=C(\C)/C(=O)C3=C(C=CNC3=O)O)O)O)OC)OC)O)O)O)(C)C
- InChI
- InChI=1S/C42H58N2O13/c1-9-10-12-20-29-41(5,6)36(49)37(50)42(53,57-29)38(55-8)40(52)43-22-16-15-18-25(3)34(54-7)26(4)35-33(48)32(47)28(56-35)19-14-11-13-17-24(2)31(46)30-27(45)21-23-44-39(30)51/h9-21,23,26,28-29,32-38,47-50,53H,22H2,1-8H3,(H,43,52)(H2,44,45,51)/b10-9+,13-11+,16-15+,19-14+,20-12+,24-17+,25-18-/t26-,28-,29+,32+,33+,34-,35+,36+,37-,38-,42+/m1/s1
- InChIKey
- OSSNOHKPFXWWAH-XTGUVSEPSA-N
- Compound name
- (2S)-N-[(2E,4Z,6S,7R)-7-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(1E,3E,5E)-7-(4-hydroxy-2-oxo-1H-pyridin-3-yl)-6-methyl-7-oxohepta-1,3,5-trienyl]oxolan-2-yl]-6-methoxy-5-methylocta-2,4-dienyl]-2-methoxy-2-[(2S,3R,4R,6S)-2,3,4-trihydroxy-5,5-dimethyl-6-[(1E,3E)-penta-1,3-dienyl]oxan-2-yl]acetamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 799.40114 | 255.3 |
[M+Na]+ | 821.38308 | 256.3 |
[M-H]- | 797.38658 | 256.7 |
[M+NH4]+ | 816.42768 | 256.9 |
[M+K]+ | 837.35702 | 249.0 |
[M+H-H2O]+ | 781.39112 | 240.6 |
[M+HCOO]- | 843.39206 | 258.2 |
[M+CH3COO]- | 857.40771 | 293.2 |
[M+Na-2H]- | 819.36853 | 280.2 |
[M]+ | 798.39331 | 272.0 |
[M]- | 798.39441 | 272.0 |
Literature stripe
Patent stripe
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