CID 472349

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

Structural Information

Molecular Formula
C31H40N2O8S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)CC(CN3[C@H](CC(C3=O)CC4COC(=O)O4)CC5=CC=CC=C5)O
InChI
InChI=1S/C31H40N2O8S/c1-39-27-11-13-29(14-12-27)42(37,38)32(18-23-9-5-6-10-23)19-26(34)20-33-25(15-22-7-3-2-4-8-22)16-24(30(33)35)17-28-21-40-31(36)41-28/h2-4,7-8,11-14,23-26,28,34H,5-6,9-10,15-21H2,1H3/t24?,25-,26?,28?/m0/s1
InChIKey
YZCBMHRWRJWEIG-JSWRNIKJSA-N
Compound name
N-[3-[(5R)-5-benzyl-2-oxo-3-[(2-oxo-1,3-dioxolan-4-yl)methyl]pyrrolidin-1-yl]-2-hydroxypropyl]-N-(cyclopentylmethyl)-4-methoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.25055 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.25783 238.4
[M+Na]+ 623.23977 237.7
[M-H]- 599.24327 253.3
[M+NH4]+ 618.28437 241.3
[M+K]+ 639.21371 238.4
[M+H-H2O]+ 583.24781 232.9
[M+HCOO]- 645.24875 247.2
[M+CH3COO]- 659.26440 256.1
[M+Na-2H]- 621.22522 229.9
[M]+ 600.25000 242.3
[M]- 600.25110 242.3
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.