CID 472345

N-[(5s)-1-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-2-oxo-5-benzylpyrrolidin-3-yl]acetamide

Structural Information

Molecular Formula
C29H39N3O6S
SMILES
CC(=O)NC1C[C@@H](N(C1=O)CC(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O)CC4=CC=CC=C4
InChI
InChI=1S/C29H39N3O6S/c1-21(33)30-28-17-24(16-22-8-4-3-5-9-22)32(29(28)35)20-25(34)19-31(18-23-10-6-7-11-23)39(36,37)27-14-12-26(38-2)13-15-27/h3-5,8-9,12-15,23-25,28,34H,6-7,10-11,16-20H2,1-2H3,(H,30,33)/t24-,25?,28?/m0/s1
InChIKey
FAWOAAUBIONVSX-UBWKCHSSSA-N
Compound name
N-[(5S)-5-benzyl-1-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-2-oxopyrrolidin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.256 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.26328 231.7
[M+Na]+ 580.24522 230.7
[M-H]- 556.24872 241.8
[M+NH4]+ 575.28982 237.0
[M+K]+ 596.21916 228.1
[M+H-H2O]+ 540.25326 223.1
[M+HCOO]- 602.25420 242.7
[M+CH3COO]- 616.26985 252.5
[M+Na-2H]- 578.23067 225.1
[M]+ 557.25545 233.5
[M]- 557.25655 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.