CID 6477686

Chembl101135

Structural Information

Molecular Formula
C28H26N2O3
SMILES
CC1=CN(C(=O)NC1=O)C/C=C\COC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H26N2O3/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/h2-18,21H,19-20H2,1H3,(H,29,31,32)/b12-11-
InChIKey
BHMZJUVAVWRNLN-QXMHVHEDSA-N
Compound name
5-methyl-1-[(Z)-4-trityloxybut-2-enyl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

4
Patents

438.19434 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.20162 210.5
[M+Na]+ 461.18356 216.2
[M-H]- 437.18706 218.3
[M+NH4]+ 456.22816 214.9
[M+K]+ 477.15750 207.4
[M+H-H2O]+ 421.19160 197.3
[M+HCOO]- 483.19254 227.1
[M+CH3COO]- 497.20819 226.0
[M+Na-2H]- 459.16901 213.9
[M]+ 438.19379 209.9
[M]- 438.19489 209.9
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

patents stripe