CID 3012697

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

Structural Information

Molecular Formula
C31H31N5O3S2
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC6=C(C=C5)NC(=S)S6)N=C2C7=COC=C7
InChI
InChI=1S/C31H31N5O3S2/c37-28(35-31(13-4-5-14-31)29(38)32-21-9-10-23-26(17-21)41-30(40)34-23)19-8-11-25-24(16-19)33-27(20-12-15-39-18-20)36(25)22-6-2-1-3-7-22/h8-12,15-18,22H,1-7,13-14H2,(H,32,38)(H,34,40)(H,35,37)
InChIKey
HXEOFJIXCQQGTJ-UHFFFAOYSA-N
Compound name
1-cyclohexyl-2-(furan-3-yl)-N-[1-[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]cyclopentyl]benzimidazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.1868 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.19408 223.5
[M+Na]+ 608.17602 230.8
[M-H]- 584.17952 238.4
[M+NH4]+ 603.22062 232.7
[M+K]+ 624.14996 226.4
[M+H-H2O]+ 568.18406 220.3
[M+HCOO]- 630.18500 232.2
[M+CH3COO]- 644.20065 230.8
[M+Na-2H]- 606.16147 218.8
[M]+ 585.18625 226.5
[M]- 585.18735 226.5
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.