CID 490997

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

Structural Information

Molecular Formula
C33H29N5O4
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=CC7=CC=CC=C76
InChI
InChI=1S/C33H29N5O4/c39-22-11-12-26-24(17-22)25(18-35-26)30(33(41)42)37-32(40)20-10-13-28-27(16-20)36-31(38(28)21-7-2-1-3-8-21)29-23-9-5-4-6-19(23)14-15-34-29/h4-6,9-18,21,30,35,39H,1-3,7-8H2,(H,37,40)(H,41,42)/t30-/m0/s1
InChIKey
RJXFQCYEMPHXRJ-PMERELPUSA-N
Compound name
(2S)-2-[(1-cyclohexyl-2-isoquinolin-1-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

559.222 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.22928 222.6
[M+Na]+ 582.21122 226.0
[M-H]- 558.21472 230.0
[M+NH4]+ 577.25582 224.0
[M+K]+ 598.18516 218.5
[M+H-H2O]+ 542.21926 211.1
[M+HCOO]- 604.22020 230.8
[M+CH3COO]- 618.23585 226.5
[M+Na-2H]- 580.19667 220.6
[M]+ 559.22145 220.1
[M]- 559.22255 220.1
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.