CID 3012709

2-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}aminophenyl]-1,3-thiazole-4-carboxylic acid

Structural Information

Molecular Formula
C34H33N5O5S
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC=C(C=C5)C6=NC(=CS6)C(=O)O)N=C2C7=COC=C7
InChI
InChI=1S/C34H33N5O5S/c40-30(22-10-13-28-26(18-22)36-29(23-14-17-44-19-23)39(28)25-6-2-1-3-7-25)38-34(15-4-5-16-34)33(43)35-24-11-8-21(9-12-24)31-37-27(20-45-31)32(41)42/h8-14,17-20,25H,1-7,15-16H2,(H,35,43)(H,38,40)(H,41,42)
InChIKey
OUODMNVQRXDPRG-UHFFFAOYSA-N
Compound name
2-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]-1,3-thiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

623.2202 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.22748 230.4
[M+Na]+ 646.20942 233.3
[M-H]- 622.21292 247.9
[M+NH4]+ 641.25402 235.1
[M+K]+ 662.18336 231.3
[M+H-H2O]+ 606.21746 224.2
[M+HCOO]- 668.21840 242.6
[M+CH3COO]- 682.23405 236.6
[M+Na-2H]- 644.19487 223.4
[M]+ 623.21965 232.7
[M]- 623.22075 232.7
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.