CID 5276070

Schembl4122751

Structural Information

Molecular Formula
C27H24N4O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=CC=CN6
InChI
InChI=1S/C27H24N4O2/c32-27(33)19-10-13-25-24(16-19)30-26(31(25)20-5-2-1-3-6-20)18-9-11-21-17(15-18)8-12-23(29-21)22-7-4-14-28-22/h4,7-16,20,28H,1-3,5-6H2,(H,32,33)
InChIKey
GCZXYNJBRRHEFL-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[2-(1H-pyrrol-2-yl)quinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

436.1899 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.19718 203.3
[M+Na]+ 459.17912 210.7
[M-H]- 435.18262 211.1
[M+NH4]+ 454.22372 210.4
[M+K]+ 475.15306 201.5
[M+H-H2O]+ 419.18716 191.5
[M+HCOO]- 481.18810 216.1
[M+CH3COO]- 495.20375 210.5
[M+Na-2H]- 457.16457 201.8
[M]+ 436.18935 201.0
[M]- 436.19045 201.0
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

patents stripe