CID 472348

[2-acetoxy-3-[(5r)-5-benzyl-1-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonyl-amino]-2-hydroxy-propyl]-2-oxo-pyrrolidin-3-yl]propyl] acetate

Structural Information

Molecular Formula
C34H46N2O9S
SMILES
CC(=O)OCC(CC1C[C@@H](N(C1=O)CC(CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)OC)O)CC4=CC=CC=C4)OC(=O)C
InChI
InChI=1S/C34H46N2O9S/c1-24(37)44-23-32(45-25(2)38)19-28-18-29(17-26-9-5-4-6-10-26)36(34(28)40)22-30(39)21-35(20-27-11-7-8-12-27)46(41,42)33-15-13-31(43-3)14-16-33/h4-6,9-10,13-16,27-30,32,39H,7-8,11-12,17-23H2,1-3H3/t28?,29-,30?,32?/m0/s1
InChIKey
WTVZAAFLSXRVFT-BEQKXUNYSA-N
Compound name
[2-acetyloxy-3-[(5R)-5-benzyl-1-[3-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-2-hydroxypropyl]-2-oxopyrrolidin-3-yl]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.2924 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.29968 253.4
[M+Na]+ 681.28162 249.3
[M-H]- 657.28512 262.6
[M+NH4]+ 676.32622 254.1
[M+K]+ 697.25556 249.5
[M+H-H2O]+ 641.28966 245.1
[M+HCOO]- 703.29060 260.3
[M+CH3COO]- 717.30625 267.7
[M+Na-2H]- 679.26707 243.8
[M]+ 658.29185 259.6
[M]- 658.29295 259.6
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.