CID 481217

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

Structural Information

Molecular Formula
C29H40N2O6S2
SMILES
C1CCC(C1)CN(C[C@H](CN(CCC2=CC=CC=C2)C(=O)C3=CC=CC=C3)O)S(=O)(=O)C4CCCS(=O)(=O)C4
InChI
InChI=1S/C29H40N2O6S2/c32-27(21-30(18-17-24-10-3-1-4-11-24)29(33)26-14-5-2-6-15-26)22-31(20-25-12-7-8-13-25)39(36,37)28-16-9-19-38(34,35)23-28/h1-6,10-11,14-15,25,27-28,32H,7-9,12-13,16-23H2/t27-,28?/m0/s1
InChIKey
DKHOLIGIGORTBL-MBMZGMDYSA-N
Compound name
N-[(2S)-3-[cyclopentylmethyl-(1,1-dioxothian-3-yl)sulfonylamino]-2-hydroxypropyl]-N-(2-phenylethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.2328 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.24008 233.8
[M+Na]+ 599.22202 230.8
[M-H]- 575.22552 243.0
[M+NH4]+ 594.26662 239.4
[M+K]+ 615.19596 227.9
[M+H-H2O]+ 559.23006 225.3
[M+HCOO]- 621.23100 239.1
[M+CH3COO]- 635.24665 251.7
[M+Na-2H]- 597.20747 232.0
[M]+ 576.23225 233.5
[M]- 576.23335 233.5
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.