CID 491013

(2s)-2-[[1-cyclohexyl-2-(1h-pyrazol-4-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1h-indol-3-yl)acetic acid

Structural Information

Molecular Formula
C27H26N6O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](C4=CNC5=C4C=C(C=C5)O)C(=O)O)N=C2C6=CNN=C6
InChI
InChI=1S/C27H26N6O4/c34-18-7-8-21-19(11-18)20(14-28-21)24(27(36)37)32-26(35)15-6-9-23-22(10-15)31-25(16-12-29-30-13-16)33(23)17-4-2-1-3-5-17/h6-14,17,24,28,34H,1-5H2,(H,29,30)(H,32,35)(H,36,37)/t24-/m0/s1
InChIKey
JPFKDPCEZDOBBH-DEOSSOPVSA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(1H-pyrazol-4-yl)benzimidazole-5-carbonyl]amino]-2-(5-hydroxy-1H-indol-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.20154 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.20882 206.0
[M+Na]+ 521.19076 209.9
[M-H]- 497.19426 212.0
[M+NH4]+ 516.23536 209.5
[M+K]+ 537.16470 203.5
[M+H-H2O]+ 481.19880 196.7
[M+HCOO]- 543.19974 215.7
[M+CH3COO]- 557.21539 211.2
[M+Na-2H]- 519.17621 201.8
[M]+ 498.20099 203.1
[M]- 498.20209 203.1
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.