CID 3012659

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

Structural Information

Molecular Formula
C32H33N5O4S2
SMILES
CS(=O)C1=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/C32H33N5O4S2/c1-43(40)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(21-13-16-41-19-21)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
DOPIYDXSCZOYLK-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[1-[(2-methylsulfinyl-1,3-benzothiazol-6-yl)carbamoyl]cyclopentyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.1974 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.20468 230.9
[M+Na]+ 638.18662 237.0
[M-H]- 614.19012 246.9
[M+NH4]+ 633.23122 239.2
[M+K]+ 654.16056 234.7
[M+H-H2O]+ 598.19466 227.7
[M+HCOO]- 660.19560 239.6
[M+CH3COO]- 674.21125 237.9
[M+Na-2H]- 636.17207 225.9
[M]+ 615.19685 236.4
[M]- 615.19795 236.4
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.