CID 492011

(2s)-n-[(1s,3s,4s)-1-benzyl-4-[3-(2,6-dimethylphenyl)propanoylamino]-3-hydroxy-5-phenyl-pentyl]-3-methyl-2-(2-oxohexahydropyrimidin-1-yl)butanamide

Structural Information

Molecular Formula
C38H50N4O4
SMILES
CC1=C(C(=CC=C1)C)CCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)N4CCCNC4=O)O
InChI
InChI=1S/C38H50N4O4/c1-26(2)36(42-22-12-21-39-38(42)46)37(45)40-31(23-29-15-7-5-8-16-29)25-34(43)33(24-30-17-9-6-10-18-30)41-35(44)20-19-32-27(3)13-11-14-28(32)4/h5-11,13-18,26,31,33-34,36,43H,12,19-25H2,1-4H3,(H,39,46)(H,40,45)(H,41,44)/t31-,33-,34-,36-/m0/s1
InChIKey
LPRLDZKAGVWTGW-OMPCMIHXSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[3-(2,6-dimethylphenyl)propanoylamino]-4-hydroxy-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

626.3832 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.39048 251.7
[M+Na]+ 649.37242 244.7
[M-H]- 625.37592 255.2
[M+NH4]+ 644.41702 246.0
[M+K]+ 665.34636 240.1
[M+H-H2O]+ 609.38046 238.5
[M+HCOO]- 671.38140 256.7
[M+CH3COO]- 685.39705 270.7
[M+Na-2H]- 647.35787 241.9
[M]+ 626.38265 245.7
[M]- 626.38375 245.7
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.