CID 472347

(5r)-1-(3-{(cyclopentylmethyl)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropyl)-3-(1,3-dioxolan-4-ylmethyl)-5-benzylpyrrolidin-2-one

Structural Information

Molecular Formula
C31H42N2O7S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CC(C3=O)CC4COCO4)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H42N2O7S/c1-38-28-11-13-30(14-12-28)41(36,37)32(18-24-9-5-6-10-24)19-27(34)20-33-26(15-23-7-3-2-4-8-23)16-25(31(33)35)17-29-21-39-22-40-29/h2-4,7-8,11-14,24-27,29,34H,5-6,9-10,15-22H2,1H3/t25?,26-,27?,29?/m0/s1
InChIKey
DTWDJKZKGFNLCK-DYTSHBDDSA-N
Compound name
N-[3-[(5R)-5-benzyl-3-(1,3-dioxolan-4-ylmethyl)-2-oxopyrrolidin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2713 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.27858 236.2
[M+Na]+ 609.26052 235.1
[M-H]- 585.26402 250.9
[M+NH4]+ 604.30512 239.8
[M+K]+ 625.23446 235.4
[M+H-H2O]+ 569.26856 230.4
[M+HCOO]- 631.26950 244.9
[M+CH3COO]- 645.28515 253.0
[M+Na-2H]- 607.24597 227.7
[M]+ 586.27075 239.1
[M]- 586.27185 239.1
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.