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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.22276 208.3
[M+Na]+ 461.20470 212.1
[M-H]- 437.20820 212.0
[M+NH4]+ 456.24930 212.7
[M+K]+ 477.17864 207.7
[M+H-H2O]+ 421.21274 196.7
[M+HCOO]- 483.21368 222.5
[M+CH3COO]- 497.22933 226.2
[M+Na-2H]- 459.19015 210.1
[M]+ 438.21493 212.5
[M]- 438.21603 212.5
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.