CID 492000

(2s)-n-[(1s,3s,4s)-1-benzyl-3-hydroxy-4-[(2-phenoxyacetyl)amino]-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C35H44N4O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)COC3=CC=CC=C3)O)N4CCCNC4=O
InChI
InChI=1S/C35H44N4O5/c1-25(2)33(39-20-12-19-36-35(39)43)34(42)37-28(21-26-13-6-3-7-14-26)23-31(40)30(22-27-15-8-4-9-16-27)38-32(41)24-44-29-17-10-5-11-18-29/h3-11,13-18,25,28,30-31,33,40H,12,19-24H2,1-2H3,(H,36,43)(H,37,42)(H,38,41)/t28-,30-,31-,33-/m0/s1
InChIKey
XLIQZPXMIUTNGG-JMMYJUTGSA-N
Compound name
(2S)-N-[(2S,4S,5S)-4-hydroxy-5-[(2-phenoxyacetyl)amino]-1,6-diphenylhexan-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

600.3312 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.33848 239.5
[M+Na]+ 623.32042 231.8
[M-H]- 599.32392 242.9
[M+NH4]+ 618.36502 234.2
[M+K]+ 639.29436 228.4
[M+H-H2O]+ 583.32846 226.2
[M+HCOO]- 645.32940 245.8
[M+CH3COO]- 659.34505 261.9
[M+Na-2H]- 621.30587 233.0
[M]+ 600.33065 233.0
[M]- 600.33175 233.0
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.