CID 491169

(2s)-2-[(1-cyclohexyl-2-isopentyl-benzimidazole-5-carbonyl)amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H36N4O4
SMILES
CC(C)CCC1=NC2=C(N1C3CCCCC3)C=CC(=C2)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O
InChI
InChI=1S/C30H36N4O4/c1-18(2)8-13-28-32-25-14-19(9-12-27(25)34(28)21-6-4-3-5-7-21)29(36)33-26(30(37)38)15-20-17-31-24-11-10-22(35)16-23(20)24/h9-12,14,16-18,21,26,31,35H,3-8,13,15H2,1-2H3,(H,33,36)(H,37,38)/t26-/m0/s1
InChIKey
CZBGZVHSFYIGTF-SANMLTNESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(3-methylbutyl)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

516.2737 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.28098 223.1
[M+Na]+ 539.26292 225.0
[M-H]- 515.26642 227.2
[M+NH4]+ 534.30752 227.6
[M+K]+ 555.23686 219.0
[M+H-H2O]+ 499.27096 213.5
[M+HCOO]- 561.27190 232.3
[M+CH3COO]- 575.28755 227.3
[M+Na-2H]- 537.24837 217.1
[M]+ 516.27315 222.1
[M]- 516.27425 222.1
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.