CID 5276099

Schembl4130487

Structural Information

Molecular Formula
C33H28N4O2S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)O)N=C2C4=CC5=C(C=C4)N=C(C=C5)C6=C(C=C(S6)C7=CC=CC=C7)N
InChI
InChI=1S/C33H28N4O2S/c34-25-19-30(20-7-3-1-4-8-20)40-31(25)27-15-11-21-17-22(12-14-26(21)35-27)32-36-28-18-23(33(38)39)13-16-29(28)37(32)24-9-5-2-6-10-24/h1,3-4,7-8,11-19,24H,2,5-6,9-10,34H2,(H,38,39)
InChIKey
FGCWOFPFKGXUGB-UHFFFAOYSA-N
Compound name
2-[2-(3-amino-5-phenylthiophen-2-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

544.1933 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.20058 226.7
[M+Na]+ 567.18252 234.8
[M-H]- 543.18602 239.7
[M+NH4]+ 562.22712 231.9
[M+K]+ 583.15646 225.5
[M+H-H2O]+ 527.19056 216.3
[M+HCOO]- 589.19150 237.8
[M+CH3COO]- 603.20715 233.3
[M+Na-2H]- 565.16797 223.0
[M]+ 544.19275 227.4
[M]- 544.19385 227.4
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.