CID 481256

(4r)-4-[((3s)oxolan-3-yloxy)carbonylamino]-n-(cyclopentylmethyl)-n-[(4-methoxyphenyl)sulfonyl]-2,3-dioxo-5-phenylpentanamide

Structural Information

Molecular Formula
C29H34N2O9S
SMILES
COC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C(=O)C(=O)C(=O)[C@@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CCOC4
InChI
InChI=1S/C29H34N2O9S/c1-38-22-11-13-24(14-12-22)41(36,37)31(18-21-9-5-6-10-21)28(34)27(33)26(32)25(17-20-7-3-2-4-8-20)30-29(35)40-23-15-16-39-19-23/h2-4,7-8,11-14,21,23,25H,5-6,9-10,15-19H2,1H3,(H,30,35)/t23-,25+/m0/s1
InChIKey
QIMJLPXSCSCHRH-UKILVPOCSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-5-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.1985 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.20578 234.5
[M+Na]+ 609.18772 230.4
[M-H]- 585.19122 246.9
[M+NH4]+ 604.23232 237.8
[M+K]+ 625.16166 232.9
[M+H-H2O]+ 569.19576 227.0
[M+HCOO]- 631.19670 245.4
[M+CH3COO]- 645.21235 255.1
[M+Na-2H]- 607.17317 229.3
[M]+ 586.19795 237.8
[M]- 586.19905 237.8
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.