CID 476238

4-o-benzyl-4-(2,4-dimethoxy-5-ethylpyrimidin-6-yl)butane-1,2,4-triol

Structural Information

Molecular Formula

C₂₅H₃₀N₂O₅

SMILES

CCC1=C(N=C(N=C1OC)OC)C(CC(CO)O)(C2=CC=CC=C2)OCC3=CC=CC=C3

InChI

InChI=1S/C25H30N2O5/c1-4-21-22(26-24(31-3)27-23(21)30-2)25(15-20(29)16-28,19-13-9-6-10-14-19)32-17-18-11-7-5-8-12-18/h5-14,20,28-29H,4,15-17H2,1-3H3

InChIKey

FHDOICHHJJQFSN-UHFFFAOYSA-N

Compound name

4-(5-ethyl-2,6-dimethoxypyrimidin-4-yl)-4-phenyl-4-phenylmethoxybutane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 438.21548 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	439.222756	208.3
[M+Na]+	461.204698	212.1
[M-H]-	437.208204	212.0
[M+NH4]+	456.249303	212.7
[M+K]+	477.178638	207.7
[M+H-H2O]+	421.212740	196.7
[M+HCOO]-	483.213681	222.5
[M+CH3COO]-	497.229331	226.2
[M+Na-2H]-	459.190146	210.1
[M]+	438.21493142	212.5
[M]-	438.21602858	212.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.