CID 481240

N-[(2s)-3-[1h-benzimidazol-5-ylsulfonyl(cyclopentylmethyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C31H36N4O4S
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=CC5=C(C=C4)N=CN5
InChI
InChI=1S/C31H36N4O4S/c36-27(21-34(18-17-24-9-3-1-4-10-24)31(37)26-13-5-2-6-14-26)22-35(20-25-11-7-8-12-25)40(38,39)28-15-16-29-30(19-28)33-23-32-29/h1-6,9-10,13-16,19,23,25,27,36H,7-8,11-12,17-18,20-22H2,(H,32,33)/t27-/m0/s1
InChIKey
UOCGAAHDHICKMX-MHZLTWQESA-N
Compound name
N-[(2S)-3-[3H-benzimidazol-5-ylsulfonyl(cyclopentylmethyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2457 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.25298 228.9
[M+Na]+ 583.23492 228.6
[M-H]- 559.23842 238.9
[M+NH4]+ 578.27952 233.1
[M+K]+ 599.20886 224.6
[M+H-H2O]+ 543.24296 219.1
[M+HCOO]- 605.24390 240.5
[M+CH3COO]- 619.25955 250.5
[M+Na-2H]- 581.22037 227.3
[M]+ 560.24515 230.8
[M]- 560.24625 230.8
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.