CID 16073552

(2s)-n-[(1s,2r)-1-benzyl-2-hydroxy-3-[(4-hydroxyphenyl)sulfonyl-isobutyl-amino]propyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C29H42N4O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N2CCCNC2=O)O)S(=O)(=O)C3=CC=C(C=C3)O
InChI
InChI=1S/C29H42N4O6S/c1-20(2)18-32(40(38,39)24-13-11-23(34)12-14-24)19-26(35)25(17-22-9-6-5-7-10-22)31-28(36)27(21(3)4)33-16-8-15-30-29(33)37/h5-7,9-14,20-21,25-27,34-35H,8,15-19H2,1-4H3,(H,30,37)(H,31,36)/t25-,26+,27-/m0/s1
InChIKey
QEZSKZVMZUTLRK-VJGNERBWSA-N
Compound name
(2S)-N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.28253 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28981 228.7
[M+Na]+ 597.27175 223.6
[M-H]- 573.27525 230.0
[M+NH4]+ 592.31635 226.1
[M+K]+ 613.24569 221.5
[M+H-H2O]+ 557.27979 218.8
[M+HCOO]- 619.28073 229.9
[M+CH3COO]- 633.29638 256.2
[M+Na-2H]- 595.25720 223.2
[M]+ 574.28198 226.3
[M]- 574.28308 226.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.