CID 5276071

Schembl4125564

Structural Information

Molecular Formula
C35H34N6O2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5NCCCN6C=CN=C6)C7=CC=CC=C7
InChI
InChI=1S/C35H34N6O2/c42-35(43)26-13-15-33-32(21-26)39-34(41(33)27-10-5-2-6-11-27)25-12-14-29-28(20-25)31(37-16-7-18-40-19-17-36-23-40)22-30(38-29)24-8-3-1-4-9-24/h1,3-4,8-9,12-15,17,19-23,27H,2,5-7,10-11,16,18H2,(H,37,38)(H,42,43)
InChIKey
VIOCXQKXETWUKN-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenylquinolin-6-yl]benzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

570.27435 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.28163 232.3
[M+Na]+ 593.26357 236.8
[M-H]- 569.26707 242.2
[M+NH4]+ 588.30817 232.2
[M+K]+ 609.23751 226.8
[M+H-H2O]+ 553.27161 217.4
[M+HCOO]- 615.27255 244.0
[M+CH3COO]- 629.28820 236.4
[M+Na-2H]- 591.24902 230.0
[M]+ 570.27380 231.4
[M]- 570.27490 231.4
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.