CID 5276134

Schembl4122876

Structural Information

Molecular Formula
C31H27ClN4O3
SMILES
CN(C1=CC=C(C=C1)Cl)C(=O)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O
InChI
InChI=1S/C31H27ClN4O3/c1-35(23-12-10-22(32)11-13-23)30(37)26-15-7-19-17-20(8-14-25(19)33-26)29-34-27-18-21(31(38)39)9-16-28(27)36(29)24-5-3-2-4-6-24/h7-18,24H,2-6H2,1H3,(H,38,39)
InChIKey
LLOZWFWXXAXEDU-UHFFFAOYSA-N
Compound name
2-[2-[(4-chlorophenyl)-methylcarbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

538.1772 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.18448 227.5
[M+Na]+ 561.16642 232.9
[M-H]- 537.16992 237.2
[M+NH4]+ 556.21102 231.3
[M+K]+ 577.14036 225.3
[M+H-H2O]+ 521.17446 214.0
[M+HCOO]- 583.17540 235.4
[M+CH3COO]- 597.19105 232.9
[M+Na-2H]- 559.15187 225.2
[M]+ 538.17665 228.7
[M]- 538.17775 228.7
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.