CID 481245

N-[(2s)-3-[cyclopentylmethyl(thiazol-2-ylsulfonyl)amino]-2-hydroxy-propyl]-n-phenethyl-benzamide

Structural Information

Molecular Formula
C27H33N3O4S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4=NC=CS4
InChI
InChI=1S/C27H33N3O4S2/c31-25(21-30(19-23-11-7-8-12-23)36(33,34)27-28-16-18-35-27)20-29(17-15-22-9-3-1-4-10-22)26(32)24-13-5-2-6-14-24/h1-6,9-10,13-14,16,18,23,25,31H,7-8,11-12,15,17,19-21H2/t25-/m0/s1
InChIKey
IPSXFDYURCTDQA-VWLOTQADSA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl(1,3-thiazol-2-ylsulfonyl)amino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1912 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.19848 225.2
[M+Na]+ 550.18042 225.3
[M-H]- 526.18392 236.1
[M+NH4]+ 545.22502 232.5
[M+K]+ 566.15436 221.8
[M+H-H2O]+ 510.18846 216.8
[M+HCOO]- 572.18940 235.0
[M+CH3COO]- 586.20505 243.4
[M+Na-2H]- 548.16587 221.9
[M]+ 527.19065 228.0
[M]- 527.19175 228.0
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.