CID 491171

(2s)-2-[[1-cyclohexyl-2-(6-hydroxy-3-pyridyl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

Molecular Formula
C30H29N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CNC(=O)C=C6
InChI
InChI=1S/C30H29N5O5/c36-21-8-9-23-22(14-21)19(16-31-23)13-25(30(39)40)34-29(38)17-6-10-26-24(12-17)33-28(18-7-11-27(37)32-15-18)35(26)20-4-2-1-3-5-20/h6-12,14-16,20,25,31,36H,1-5,13H2,(H,32,37)(H,34,38)(H,39,40)/t25-/m0/s1
InChIKey
USNGQFDDZYCMLC-VWLOTQADSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(6-oxo-1H-pyridin-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

539.21686 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 540.22414 219.3
[M+Na]+ 562.20608 222.7
[M-H]- 538.20958 225.1
[M+NH4]+ 557.25068 220.3
[M+K]+ 578.18002 215.6
[M+H-H2O]+ 522.21412 208.8
[M+HCOO]- 584.21506 228.1
[M+CH3COO]- 598.23071 223.4
[M+Na-2H]- 560.19153 216.1
[M]+ 539.21631 216.4
[M]- 539.21741 216.4
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.