CID 481238

N-[(2s)-3-((cyclopentylmethyl){[5-(trifluoromethyl)benzimidazol-7-yl]sulfonyl}amino)-2-hydroxypropyl]phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C32H35F3N4O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=CC(=CC5=C4N=CN5)C(F)(F)F
InChI
InChI=1S/C32H35F3N4O4S/c33-32(34,35)26-17-28-30(37-22-36-28)29(18-26)44(42,43)39(19-24-11-7-8-12-24)21-27(40)20-38(16-15-23-9-3-1-4-10-23)31(41)25-13-5-2-6-14-25/h1-6,9-10,13-14,17-18,22,24,27,40H,7-8,11-12,15-16,19-21H2,(H,36,37)/t27-/m0/s1
InChIKey
VJMYQMBYHVVVPQ-MHZLTWQESA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-[[6-(trifluoromethyl)-1H-benzimidazol-4-yl]sulfonyl]amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.2331 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.24038 240.1
[M+Na]+ 651.22232 240.7
[M-H]- 627.22582 246.6
[M+NH4]+ 646.26692 241.9
[M+K]+ 667.19626 236.0
[M+H-H2O]+ 611.23036 228.5
[M+HCOO]- 673.23130 246.8
[M+CH3COO]- 687.24695 261.6
[M+Na-2H]- 649.20777 237.8
[M]+ 628.23255 239.7
[M]- 628.23365 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.