CID 5276062

Schembl4117992

Structural Information

Molecular Formula
C27H23N5O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=NC=CN=C6
InChI
InChI=1S/C27H23N5O2/c33-27(34)19-8-11-25-23(15-19)31-26(32(25)20-4-2-1-3-5-20)18-7-9-21-17(14-18)6-10-22(30-21)24-16-28-12-13-29-24/h6-16,20H,1-5H2,(H,33,34)
InChIKey
CJRUPMHYWMLNFK-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(2-pyrazin-2-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

449.18518 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.19246 209.7
[M+Na]+ 472.17440 216.4
[M-H]- 448.17790 215.9
[M+NH4]+ 467.21900 213.0
[M+K]+ 488.14834 206.9
[M+H-H2O]+ 432.18244 194.9
[M+HCOO]- 494.18338 219.7
[M+CH3COO]- 508.19903 215.4
[M+Na-2H]- 470.15985 210.6
[M]+ 449.18463 206.6
[M]- 449.18573 206.6
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

patents stripe