CID 477098
Ly-302146
Structural Information
- Molecular Formula
- C57H67N7O18
- SMILES
- CCCOC1=CC=C(C=C1)C#CC2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)NC4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC=C(C=C7)O)O)O)[C@@H](C)O)O)O)O)O
- InChI
- InChI=1S/C57H67N7O18/c1-4-23-82-38-21-9-31(10-22-38)6-5-30-7-11-32(12-8-30)33-13-15-35(16-14-33)50(74)58-39-25-41(69)53(77)62-55(79)46-48(72)42(70)27-64(46)57(81)44(29(3)66)60-54(78)45(49(73)47(71)34-17-19-36(67)20-18-34)61-52(76)40-24-37(68)26-63(40)56(80)43(28(2)65)59-51(39)75/h7-22,28-29,37,39-49,53,65-73,77H,4,23-27H2,1-3H3,(H,58,74)(H,59,75)(H,60,78)(H,61,76)(H,62,79)/t28-,29-,37-,39?,40+,41-,42+,43+,44+,45+,46+,47+,48+,49+,53-/m1/s1
- InChIKey
- CAGOPGGBDVDAIT-FUKWMRCRSA-N
- Compound name
- N-[(3S,6S,9S,11R,15S,20R,21R,24S,25R,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25,26-pentahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-[2-(4-propoxyphenyl)ethynyl]phenyl]benzamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 1138.4615 | 310.9 |
[M+Na]+ | 1160.4434 | 314.6 |
[M-H]- | 1136.4469 | 301.3 |
[M+NH4]+ | 1155.4880 | 308.5 |
[M+K]+ | 1176.4174 | 300.3 |
[M+H-H2O]+ | 1120.4515 | 281.9 |
[M+HCOO]- | 1182.4524 | 308.4 |
[M+CH3COO]- | 1196.4681 | 310.0 |
[M+Na-2H]- | 1158.4289 | 313.7 |
[M]+ | 1137.4537 | 321.6 |
[M]- | 1137.4547 | 321.6 |
Literature stripe
Patent stripe
No patent data available for this compound.