CID 471938
Chembl570827
Structural Information
- Molecular Formula
- C46H58N4O8
- SMILES
- CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)O)O)O)NC(=O)[C@H](CC4=CC=CC=C4)O
- InChI
- InChI=1S/C46H58N4O8/c1-29(2)39(49-43(55)37(51)27-33-21-13-7-14-22-33)45(57)47-35(25-31-17-9-5-10-18-31)41(53)42(54)36(26-32-19-11-6-12-20-32)48-46(58)40(30(3)4)50-44(56)38(52)28-34-23-15-8-16-24-34/h5-24,29-30,35-42,51-54H,25-28H2,1-4H3,(H,47,57)(H,48,58)(H,49,55)(H,50,56)/t35-,36-,37-,38-,39-,40-,41+,42+/m0/s1
- InChIKey
- CFLDTNCMNVSKDS-LXOACTCTSA-N
- Compound name
- (2S)-N-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]-2-[[(2S)-2-hydroxy-3-phenylpropanoyl]amino]-3-methylbutanamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 795.43278 | 273.4 |
[M+Na]+ | 817.41472 | 277.8 |
[M-H]- | 793.41822 | 281.2 |
[M+NH4]+ | 812.45932 | 278.7 |
[M+K]+ | 833.38866 | 268.3 |
[M+H-H2O]+ | 777.42276 | 248.8 |
[M+HCOO]- | 839.42370 | 279.2 |
[M+CH3COO]- | 853.43935 | 300.4 |
[M+Na-2H]- | 815.40017 | 308.3 |
[M]+ | 794.42495 | 323.9 |
[M]- | 794.42605 | 323.9 |
Literature stripe
Patent stripe
No patent data available for this compound.