CID 5276120

Schembl4132110

Structural Information

Molecular Formula
C31H28N4O3
SMILES
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=C2)C=C(C=C3)C4=NC5=C(N4C6CCCCC6)C=CC(=C5)C(=O)O
InChI
InChI=1S/C31H28N4O3/c1-19(36)32-24-12-7-20(8-13-24)26-14-9-21-17-22(10-15-27(21)33-26)30-34-28-18-23(31(37)38)11-16-29(28)35(30)25-5-3-2-4-6-25/h7-18,25H,2-6H2,1H3,(H,32,36)(H,37,38)
InChIKey
DFIWCCYGGYULMW-UHFFFAOYSA-N
Compound name
2-[2-(4-acetamidophenyl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

504.21616 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.22344 221.7
[M+Na]+ 527.20538 226.3
[M-H]- 503.20888 230.5
[M+NH4]+ 522.24998 225.3
[M+K]+ 543.17932 218.3
[M+H-H2O]+ 487.21342 208.2
[M+HCOO]- 549.21436 233.6
[M+CH3COO]- 563.23001 227.0
[M+Na-2H]- 525.19083 220.5
[M]+ 504.21561 219.0
[M]- 504.21671 219.0
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

No patent data available for this compound.