CID 490995

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

Structural Information

Molecular Formula
C32H28N6O5
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=NC7=CC=CC=C7NC6=O
InChI
InChI=1S/C32H28N6O5/c39-19-11-12-22-20(15-19)21(16-33-22)27(32(42)43)37-30(40)17-10-13-26-25(14-17)35-29(38(26)18-6-2-1-3-7-18)28-31(41)36-24-9-5-4-8-23(24)34-28/h4-5,8-16,18,27,33,39H,1-3,6-7H2,(H,36,41)(H,37,40)(H,42,43)/t27-/m0/s1
InChIKey
PTMCFGOFLALDTP-MHZLTWQESA-N
Compound name
(2S)-2-[[1-cyclohexyl-2-(3-oxo-4H-quinoxalin-2-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

576.2121 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.21938 223.6
[M+Na]+ 599.20132 227.6
[M-H]- 575.20482 229.4
[M+NH4]+ 594.24592 222.6
[M+K]+ 615.17526 220.0
[M+H-H2O]+ 559.20936 212.5
[M+HCOO]- 621.21030 229.7
[M+CH3COO]- 635.22595 226.9
[M+Na-2H]- 597.18677 221.8
[M]+ 576.21155 221.0
[M]- 576.21265 221.0
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.