CID 480077

(4s,5r,6s)-1-allyl-6-benzyl-5-hydroxy-4-(hydroxymethyl)-3-[(4-methoxyphenyl)methyl]hexahydropyrimidin-2-one

Structural Information

Molecular Formula
C23H28N2O4
SMILES
COC1=CC=C(C=C1)CN2[C@H]([C@@H]([C@@H](N(C2=O)CC=C)CC3=CC=CC=C3)O)CO
InChI
InChI=1S/C23H28N2O4/c1-3-13-24-20(14-17-7-5-4-6-8-17)22(27)21(16-26)25(23(24)28)15-18-9-11-19(29-2)12-10-18/h3-12,20-22,26-27H,1,13-16H2,2H3/t20-,21-,22+/m0/s1
InChIKey
DOTAMJPMFFQQJP-FDFHNCONSA-N
Compound name
(4S,5R,6S)-4-benzyl-5-hydroxy-6-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]-3-prop-2-enyl-1,3-diazinan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.2049 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.21218 199.0
[M+Na]+ 419.19412 204.4
[M-H]- 395.19762 202.7
[M+NH4]+ 414.23872 205.8
[M+K]+ 435.16806 197.8
[M+H-H2O]+ 379.20216 188.0
[M+HCOO]- 441.20310 212.5
[M+CH3COO]- 455.21875 220.6
[M+Na-2H]- 417.17957 196.6
[M]+ 396.20435 198.1
[M]- 396.20545 198.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.