CID 146683865
Mc-yl
Structural Information
- Molecular Formula
- C52H71N7O13
- SMILES
- C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CC2=CC=C(C=C2)O)C(=O)O)C)CC(C)C)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
- InChI
- InChI=1S/C52H71N7O13/c1-28(2)24-40-49(66)54-38(21-16-29(3)25-30(4)42(72-10)27-35-14-12-11-13-15-35)31(5)45(62)55-39(51(68)69)22-23-43(61)59(9)34(8)48(65)53-33(7)47(64)57-41(26-36-17-19-37(60)20-18-36)50(67)58-44(52(70)71)32(6)46(63)56-40/h11-21,25,28,30-33,38-42,44,60H,8,22-24,26-27H2,1-7,9-10H3,(H,53,65)(H,54,66)(H,55,62)(H,56,63)(H,57,64)(H,58,67)(H,68,69)(H,70,71)/b21-16+,29-25+/t30-,31-,32-,33+,38-,39+,40-,41-,42-,44+/m0/s1
- InChIKey
- ULVKNPZLIDQRTH-WSTSHCHISA-N
- Compound name
- (5R,8S,11R,12S,15S,18S,19S,22R)-8-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-15-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1002.5183 | 301.0 |
[M+Na]+ | 1024.5002 | 303.3 |
[M-H]- | 1000.5037 | 292.7 |
[M+NH4]+ | 1019.5448 | 297.7 |
[M+K]+ | 1040.4742 | 275.0 |
[M+H-H2O]+ | 984.50826 | 267.4 |
[M+HCOO]- | 1046.5092 | 298.0 |
[M+CH3COO]- | 1060.5249 | 300.4 |
[M+Na-2H]- | 1022.4857 | 306.5 |
[M]+ | 1001.5105 | 311.7 |
[M]- | 1001.5115 | 311.7 |
Literature stripe
Patent stripe
No patent data available for this compound.