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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.23724 Da
Monoisotopic Mass

5.4
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.