CID 476239

3-(benzyloxy)-3-(2,4-dimethoxy-5-ethylpyrimidin-6-yl)propanal

Structural Information

Molecular Formula
C24H26N2O4
SMILES
CCC1=C(N=C(N=C1OC)OC)C(CC=O)(C2=CC=CC=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C24H26N2O4/c1-4-20-21(25-23(29-3)26-22(20)28-2)24(15-16-27,19-13-9-6-10-14-19)30-17-18-11-7-5-8-12-18/h5-14,16H,4,15,17H2,1-3H3
InChIKey
PXBUBEXCDBQZBX-UHFFFAOYSA-N
Compound name
3-(5-ethyl-2,6-dimethoxypyrimidin-4-yl)-3-phenyl-3-phenylmethoxypropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.18927 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.19655 201.4
[M+Na]+ 429.17849 207.5
[M-H]- 405.18199 207.9
[M+NH4]+ 424.22309 208.6
[M+K]+ 445.15243 202.8
[M+H-H2O]+ 389.18653 189.3
[M+HCOO]- 451.18747 219.9
[M+CH3COO]- 465.20312 224.2
[M+Na-2H]- 427.16394 205.3
[M]+ 406.18872 207.3
[M]- 406.18982 207.3
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.