CID 490993

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

Structural Information

Molecular Formula
C28H26N6O4
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=NC=CN=C6
InChI
InChI=1S/C28H26N6O4/c35-18-7-8-21-19(13-18)20(14-31-21)25(28(37)38)33-27(36)16-6-9-24-22(12-16)32-26(23-15-29-10-11-30-23)34(24)17-4-2-1-3-5-17/h6-15,17,25,31,35H,1-5H2,(H,33,36)(H,37,38)/t25-/m0/s1
InChIKey
SFVFZMMOCOKKET-VWLOTQADSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-pyrazin-2-ylbenzimidazole-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

510.20154 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.20882 211.7
[M+Na]+ 533.19076 215.8
[M-H]- 509.19426 217.5
[M+NH4]+ 528.23536 213.1
[M+K]+ 549.16470 208.7
[M+H-H2O]+ 493.19880 200.3
[M+HCOO]- 555.19974 221.1
[M+CH3COO]- 569.21539 216.4
[M+Na-2H]- 531.17621 210.2
[M]+ 510.20099 209.2
[M]- 510.20209 209.2
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.