CID 5276063

Schembl4125565

Structural Information

Molecular Formula
C28H24N4O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC=NC=C6
InChI
InChI=1S/C28H24N4O2/c33-28(34)21-8-11-26-25(17-21)31-27(32(26)22-4-2-1-3-5-22)20-7-10-24-19(16-20)6-9-23(30-24)18-12-14-29-15-13-18/h6-17,22H,1-5H2,(H,33,34)
InChIKey
QWVWRQJNZQGTCG-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(2-pyridin-4-ylquinolin-6-yl)benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

448.1899 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19718 209.8
[M+Na]+ 471.17912 216.2
[M-H]- 447.18262 217.2
[M+NH4]+ 466.22372 214.6
[M+K]+ 487.15306 206.9
[M+H-H2O]+ 431.18716 195.5
[M+HCOO]- 493.18810 220.9
[M+CH3COO]- 507.20375 215.9
[M+Na-2H]- 469.16457 210.2
[M]+ 448.18935 206.5
[M]- 448.19045 206.5
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