CID 5276175

Schembl4125138

Structural Information

Molecular Formula
C31H29N5O3
SMILES
CC(C(=O)O)NC(=O)C1=CC2=C(C=C1)N(C(=N2)C3=CC4=NC=C(N=C4C=C3)C5=CC=CC=C5)C6CCCCC6
InChI
InChI=1S/C31H29N5O3/c1-19(31(38)39)33-30(37)22-13-15-28-26(17-22)35-29(36(28)23-10-6-3-7-11-23)21-12-14-24-25(16-21)32-18-27(34-24)20-8-4-2-5-9-20/h2,4-5,8-9,12-19,23H,3,6-7,10-11H2,1H3,(H,33,37)(H,38,39)
InChIKey
KXIFHBMAESWLSC-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(2-phenylquinoxalin-6-yl)benzimidazole-5-carbonyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

519.22705 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.23433 222.5
[M+Na]+ 542.21627 225.7
[M-H]- 518.21977 229.7
[M+NH4]+ 537.26087 223.8
[M+K]+ 558.19021 218.0
[M+H-H2O]+ 502.22431 208.5
[M+HCOO]- 564.22525 232.1
[M+CH3COO]- 578.24090 226.7
[M+Na-2H]- 540.20172 221.5
[M]+ 519.22650 219.4
[M]- 519.22760 219.4
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.