CID 481259

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

Structural Information

Molecular Formula
C27H32N2O9S
SMILES
CC(C)CN(C(=O)C(=O)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H32N2O9S/c1-18(2)16-29(39(34,35)22-11-9-20(36-3)10-12-22)26(32)25(31)24(30)23(15-19-7-5-4-6-8-19)28-27(33)38-21-13-14-37-17-21/h4-12,18,21,23H,13-17H2,1-3H3,(H,28,33)/t21-,23+/m0/s1
InChIKey
GQYPMRKOZILHCX-JTHBVZDNSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(2R)-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3,4,5-trioxo-1-phenylpentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.18286 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.19014 229.6
[M+Na]+ 583.17208 227.0
[M-H]- 559.17558 239.2
[M+NH4]+ 578.21668 232.5
[M+K]+ 599.14602 229.6
[M+H-H2O]+ 543.18012 220.9
[M+HCOO]- 605.18106 240.8
[M+CH3COO]- 619.19671 253.5
[M+Na-2H]- 581.15753 225.6
[M]+ 560.18231 235.9
[M]- 560.18341 235.9
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.