CID 3012656

1-cyclohexyl-2-(3-furyl)-n-[1-({[2-(methylthio)-1,3-benzothiazol-6-yl]amino}carbonyl)cyclopentyl]-1h-benzimidazole-5-carboxamide

Structural Information

Molecular Formula
C32H33N5O3S2
SMILES
CSC1=NC2=C(S1)C=C(C=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7
InChI
InChI=1S/C32H33N5O3S2/c1-41-31-35-24-11-10-22(18-27(24)42-31)33-30(39)32(14-5-6-15-32)36-29(38)20-9-12-26-25(17-20)34-28(21-13-16-40-19-21)37(26)23-7-3-2-4-8-23/h9-13,16-19,23H,2-8,14-15H2,1H3,(H,33,39)(H,36,38)
InChIKey
BWBUMSLQASNUBT-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[1-[(2-methylsulfanyl-1,3-benzothiazol-6-yl)carbamoyl]cyclopentyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

599.20245 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.20973 227.7
[M+Na]+ 622.19167 234.7
[M-H]- 598.19517 243.6
[M+NH4]+ 617.23627 237.1
[M+K]+ 638.16561 231.4
[M+H-H2O]+ 582.19971 223.9
[M+HCOO]- 644.20065 237.3
[M+CH3COO]- 658.21630 235.2
[M+Na-2H]- 620.17712 222.7
[M]+ 599.20190 233.0
[M]- 599.20300 233.0
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.