CID 46881940

Chembl1077316

Structural Information

Molecular Formula
C32H32N4O4S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCC4)C(=O)NC5=CC=C(C=C5)/C=C/C(=O)O)N=C2C6=CSC=C6
InChI
InChI=1S/C32H32N4O4S/c37-28(38)14-9-21-7-11-24(12-8-21)33-31(40)32(16-4-17-32)35-30(39)22-10-13-27-26(19-22)34-29(23-15-18-41-20-23)36(27)25-5-2-1-3-6-25/h7-15,18-20,25H,1-6,16-17H2,(H,33,40)(H,35,39)(H,37,38)/b14-9+
InChIKey
OJKPCUUDMCQGED-NTEUORMPSA-N
Compound name
(E)-3-[4-[[1-[(1-cyclohexyl-2-thiophen-3-ylbenzimidazole-5-carbonyl)amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

568.2144 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.22168 232.6
[M+Na]+ 591.20362 231.3
[M-H]- 567.20712 243.1
[M+NH4]+ 586.24822 231.4
[M+K]+ 607.17756 229.1
[M+H-H2O]+ 551.21166 216.6
[M+HCOO]- 613.21260 241.3
[M+CH3COO]- 627.22825 235.9
[M+Na-2H]- 589.18907 226.7
[M]+ 568.21385 238.7
[M]- 568.21495 238.7
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.