CID 497637

Chembl134471

Structural Information

Molecular Formula
C28H28N2O3
SMILES
CC1=CN(C(=O)NC1=O)CCCCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O3/c1-22-21-30(27(32)29-26(22)31)19-11-12-20-33-28(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25/h2-10,13-18,21H,11-12,19-20H2,1H3,(H,29,31,32)
InChIKey
USPUJYKLLCVTLC-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-trityloxybutyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.21 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.21728 210.9
[M+Na]+ 463.19922 216.2
[M-H]- 439.20272 218.7
[M+NH4]+ 458.24382 215.3
[M+K]+ 479.17316 208.1
[M+H-H2O]+ 423.20726 197.6
[M+HCOO]- 485.20820 227.3
[M+CH3COO]- 499.22385 227.2
[M+Na-2H]- 461.18467 214.4
[M]+ 440.20945 211.1
[M]- 440.21055 211.1
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.