CID 491290
(2s)-2-[[1-[(2s,6r)-2,6-dimethylcyclohexyl]-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid
Structural Information
- Molecular Formula
- C31H32N4O5
- SMILES
- C[C@@H]1CCC[C@@H](C1N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=COC=C6)C
- InChI
- InChI=1S/C31H32N4O5/c1-17-4-3-5-18(2)28(17)35-27-9-6-19(12-25(27)33-29(35)20-10-11-40-16-20)30(37)34-26(31(38)39)13-21-15-32-24-8-7-22(36)14-23(21)24/h6-12,14-18,26,28,32,36H,3-5,13H2,1-2H3,(H,34,37)(H,38,39)/t17-,18+,26-,28?/m0/s1
- InChIKey
- VHVRSGVXQMDVOC-KMXLBCRMSA-N
- Compound name
- (2S)-2-[[1-[(2S,6R)-2,6-dimethylcyclohexyl]-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 541.24452 | 224.3 |
[M+Na]+ | 563.22646 | 228.5 |
[M-H]- | 539.22996 | 234.2 |
[M+NH4]+ | 558.27106 | 228.5 |
[M+K]+ | 579.20040 | 224.0 |
[M+H-H2O]+ | 523.23450 | 216.3 |
[M+HCOO]- | 585.23544 | 235.5 |
[M+CH3COO]- | 599.25109 | 230.1 |
[M+Na-2H]- | 561.21191 | 217.0 |
[M]+ | 540.23669 | 225.8 |
[M]- | 540.23779 | 225.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.