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]+ 630.364976 247.5
[M+Na]+ 652.346918 241.1
[M-H]- 628.350424 250.4
[M+NH4]+ 647.391523 240.3
[M+K]+ 668.320858 237.5
[M+H-H2O]+ 612.354960 233.9
[M+HCOO]- 674.355901 252.2
[M+CH3COO]- 688.371551 269.9
[M+Na-2H]- 650.332366 239.7
[M]+ 629.35715142 242.8
[M]- 629.35824858 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.