CID 492008

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

Structural Information

Molecular Formula
C35H46N6O5
SMILES
CC1=C(C(=NC=N1)C)OCC(=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/C35H46N6O5/c1-23(2)32(41-17-11-16-36-35(41)45)34(44)39-28(18-26-12-7-5-8-13-26)20-30(42)29(19-27-14-9-6-10-15-27)40-31(43)21-46-33-24(3)37-22-38-25(33)4/h5-10,12-15,22-23,28-30,32,42H,11,16-21H2,1-4H3,(H,36,45)(H,39,44)(H,40,43)/t28-,29-,30-,32-/m0/s1
InChIKey
GLFZOOYJWSNAPQ-GKCWTWCASA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-(4,6-dimethylpyrimidin-5-yl)oxyacetyl]amino]-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

630.35297 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.36025 245.3
[M+Na]+ 653.34219 239.4
[M-H]- 629.34569 247.4
[M+NH4]+ 648.38679 236.8
[M+K]+ 669.31613 235.6
[M+H-H2O]+ 613.35023 231.4
[M+HCOO]- 675.35117 249.1
[M+CH3COO]- 689.36682 269.6
[M+Na-2H]- 651.32764 238.7
[M]+ 630.35242 240.9
[M]- 630.35352 240.9
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.