CID 481260

(4r)-4-(1,3-dioxan-5-yloxycarbonylamino)-n-[(4-methoxyphenyl)sulfonyl]-n-(2-methylpropyl)-2,3-dioxo-5-phenylpentanamide

Structural Information

Molecular Formula
C27H32N2O10S
SMILES
CC(C)CN(C(=O)C(=O)C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)OC2COCOC2)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C27H32N2O10S/c1-18(2)14-29(40(34,35)22-11-9-20(36-3)10-12-22)26(32)25(31)24(30)23(13-19-7-5-4-6-8-19)28-27(33)39-21-15-37-17-38-16-21/h4-12,18,21,23H,13-17H2,1-3H3,(H,28,33)/t23-/m1/s1
InChIKey
OSMGQFMUSCGLLK-HSZRJFAPSA-N
Compound name
1,3-dioxan-5-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

576.1778 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.18508 230.0
[M+Na]+ 599.16702 226.5
[M-H]- 575.17052 239.3
[M+NH4]+ 594.21162 228.7
[M+K]+ 615.14096 230.8
[M+H-H2O]+ 559.17506 219.8
[M+HCOO]- 621.17600 238.4
[M+CH3COO]- 635.19165 257.5
[M+Na-2H]- 597.15247 228.5
[M]+ 576.17725 235.8
[M]- 576.17835 235.8
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.