CID 492010

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

Structural Information

Molecular Formula
C36H47N5O5
SMILES
CC1=C(C(=NC=C1)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/C36H47N5O5/c1-24(2)33(41-19-11-17-38-36(41)45)35(44)39-29(20-27-12-7-5-8-13-27)22-31(42)30(21-28-14-9-6-10-15-28)40-32(43)23-46-34-25(3)16-18-37-26(34)4/h5-10,12-16,18,24,29-31,33,42H,11,17,19-23H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t29-,30-,31-,33-/m0/s1
InChIKey
ROKPQKODUBKEGX-QUUJSONZSA-N
Compound name
(2S)-N-[(2S,4S,5S)-5-[[2-[(2,4-dimethyl-3-pyridinyl)oxy]acetyl]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

629.3577 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.36498 247.5
[M+Na]+ 652.34692 241.1
[M-H]- 628.35042 250.4
[M+NH4]+ 647.39152 240.3
[M+K]+ 668.32086 237.5
[M+H-H2O]+ 612.35496 233.9
[M+HCOO]- 674.35590 252.2
[M+CH3COO]- 688.37155 269.9
[M+Na-2H]- 650.33237 239.7
[M]+ 629.35715 242.8
[M]- 629.35825 242.8
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.