CID 155802154
[d-asp3]mc-lw
Structural Information
- Molecular Formula
- C53H70N8O12
- SMILES
- C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[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)CC(C)C)C(=O)O)CC2=CNC3=CC=CC=C32)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
- InChI
- InChI=1S/C53H70N8O12/c1-29(2)23-41-50(67)60-43(53(71)72)27-45(62)56-42(26-36-28-54-39-18-14-13-17-37(36)39)51(68)57-38(20-19-30(3)24-31(4)44(73-9)25-35-15-11-10-12-16-35)32(5)47(64)58-40(52(69)70)21-22-46(63)61(8)34(7)49(66)55-33(6)48(65)59-41/h10-20,24,28-29,31-33,38,40-44,54H,7,21-23,25-27H2,1-6,8-9H3,(H,55,66)(H,56,62)(H,57,68)(H,58,64)(H,59,65)(H,60,67)(H,69,70)(H,71,72)/b20-19+,30-24+/t31-,32-,33+,38-,40+,41-,42-,43+,44-/m0/s1
- InChIKey
- KEUIEPSPMZCRNU-MGDFNBQSSA-N
- Compound name
- (5R,8S,11R,15S,18S,19S,22R)-15-(1H-indol-3-ylmethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-8-(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]+ | 1011.5186 | 294.4 |
[M+Na]+ | 1033.5005 | 297.8 |
[M-H]- | 1009.5040 | 285.7 |
[M+NH4]+ | 1028.5451 | 291.5 |
[M+K]+ | 1049.4745 | 272.8 |
[M+H-H2O]+ | 993.50856 | 260.5 |
[M+HCOO]- | 1055.5095 | 291.9 |
[M+CH3COO]- | 1069.5252 | 294.3 |
[M+Na-2H]- | 1031.4860 | 293.7 |
[M]+ | 1010.5108 | 307.7 |
[M]- | 1010.5118 | 307.7 |
Literature stripe
Patent stripe
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