CID 492002

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

Structural Information

Molecular Formula
C38H50N4O5
SMILES
CC1=CC(=C(C(=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)C
InChI
InChI=1S/C38H50N4O5/c1-25(2)35(42-18-12-17-39-38(42)46)37(45)40-31(21-29-13-8-6-9-14-29)23-33(43)32(22-30-15-10-7-11-16-30)41-34(44)24-47-36-27(4)19-26(3)20-28(36)5/h6-11,13-16,19-20,25,31-33,35,43H,12,17-18,21-24H2,1-5H3,(H,39,46)(H,40,45)(H,41,44)/t31-,32-,33-,35-/m0/s1
InChIKey
WBOWNZHEGFDERP-TUCRWICHSA-N
Compound name
(2S)-N-[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]hexan-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

642.3781 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.38538 254.5
[M+Na]+ 665.36732 248.2
[M-H]- 641.37082 258.5
[M+NH4]+ 660.41192 248.3
[M+K]+ 681.34126 244.7
[M+H-H2O]+ 625.37536 241.4
[M+HCOO]- 687.37630 259.7
[M+CH3COO]- 701.39195 274.3
[M+Na-2H]- 663.35277 244.3
[M]+ 642.37755 250.4
[M]- 642.37865 250.4
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.