CID 3012724

2-[4-[[4-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-1-ethyl-piperidine-4-carbonyl]amino]phenyl]thiazole-4-carboxamide

Structural Information

Molecular Formula
C36H39N7O4S
SMILES
CCN1CCC(CC1)(C(=O)NC2=CC=C(C=C2)C3=NC(=CS3)C(=O)N)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7
InChI
InChI=1S/C36H39N7O4S/c1-2-42-17-15-36(16-18-42,35(46)38-26-11-8-23(9-12-26)34-40-29(22-48-34)31(37)44)41-33(45)24-10-13-30-28(20-24)39-32(25-14-19-47-21-25)43(30)27-6-4-3-5-7-27/h8-14,19-22,27H,2-7,15-18H2,1H3,(H2,37,44)(H,38,46)(H,41,45)
InChIKey
DJGKGHQAZKRGPR-UHFFFAOYSA-N
Compound name
2-[4-[[4-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-1-ethylpiperidine-4-carbonyl]amino]phenyl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

665.27844 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.28572 239.9
[M+Na]+ 688.26766 241.6
[M-H]- 664.27116 255.3
[M+NH4]+ 683.31226 239.7
[M+K]+ 704.24160 237.9
[M+H-H2O]+ 648.27570 230.4
[M+HCOO]- 710.27664 249.1
[M+CH3COO]- 724.29229 243.9
[M+Na-2H]- 686.25311 234.0
[M]+ 665.27789 239.7
[M]- 665.27899 239.7
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.