CID 481221

N-((2s)-3-{[(1,1-dioxothiolan-3-yl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxypropyl)phenyl-n-(2-phenylethyl)carboxamide

Structural Information

Molecular Formula
C28H38N2O6S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4CCS(=O)(=O)C4
InChI
InChI=1S/C28H38N2O6S2/c31-26(20-29(17-15-23-9-3-1-4-10-23)28(32)25-13-5-2-6-14-25)21-30(19-24-11-7-8-12-24)38(35,36)27-16-18-37(33,34)22-27/h1-6,9-10,13-14,24,26-27,31H,7-8,11-12,15-22H2/t26-,27?/m0/s1
InChIKey
TWBHEIZBHNOXMY-QBHOUYDASA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.2171 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.22438 233.9
[M+Na]+ 585.20632 232.6
[M-H]- 561.20982 244.7
[M+NH4]+ 580.25092 242.4
[M+K]+ 601.18026 230.2
[M+H-H2O]+ 545.21436 227.1
[M+HCOO]- 607.21530 242.0
[M+CH3COO]- 621.23095 248.2
[M+Na-2H]- 583.19177 230.8
[M]+ 562.21655 236.0
[M]- 562.21765 236.0
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.