CID 497636

Chembl341163

Structural Information

Molecular Formula
C28H28N2O4
SMILES
CC1=CN(C(=O)NC1=O)CCC(COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4)O
InChI
InChI=1S/C28H28N2O4/c1-21-19-30(27(33)29-26(21)32)18-17-25(31)20-34-28(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-16,19,25,31H,17-18,20H2,1H3,(H,29,32,33)
InChIKey
JKNDCDNZAVZXBO-UHFFFAOYSA-N
Compound name
1-(3-hydroxy-4-trityloxybutyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

456.2049 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.21218 212.3
[M+Na]+ 479.19412 216.5
[M-H]- 455.19762 218.9
[M+NH4]+ 474.23872 215.0
[M+K]+ 495.16806 209.1
[M+H-H2O]+ 439.20216 199.4
[M+HCOO]- 501.20310 226.4
[M+CH3COO]- 515.21875 228.1
[M+Na-2H]- 477.17957 214.7
[M]+ 456.20435 211.6
[M]- 456.20545 211.6
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.