CID 5276197

Schembl4123062

Structural Information

Molecular Formula
C32H30N6O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC(=O)N)C(=O)O)N=C2C4=CC5=NC=C(N=C5C=C4)C6=CC=CC=C6
InChI
InChI=1S/C32H30N6O4/c33-29(39)17-26(32(41)42)37-31(40)21-12-14-28-25(16-21)36-30(38(28)22-9-5-2-6-10-22)20-11-13-23-24(15-20)34-18-27(35-23)19-7-3-1-4-8-19/h1,3-4,7-8,11-16,18,22,26H,2,5-6,9-10,17H2,(H2,33,39)(H,37,40)(H,41,42)
InChIKey
FQRXILDMEPPQGH-UHFFFAOYSA-N
Compound name
4-amino-2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

562.23285 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.24013 226.7
[M+Na]+ 585.22207 228.0
[M-H]- 561.22557 233.5
[M+NH4]+ 580.26667 225.4
[M+K]+ 601.19601 221.6
[M+H-H2O]+ 545.23011 213.2
[M+HCOO]- 607.23105 235.8
[M+CH3COO]- 621.24670 229.8
[M+Na-2H]- 583.20752 225.5
[M]+ 562.23230 222.9
[M]- 562.23340 222.9
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.