CID 497634

Chembl136020

Structural Information

Molecular Formula
C28H24N2O3
SMILES
CC1=CN(C(=O)NC1=O)CC#CCOC(C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H24N2O3/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,19-20H2,1H3,(H,29,31,32)
InChIKey
WBYYLLQKBJNNSY-UHFFFAOYSA-N
Compound name
5-methyl-1-(4-trityloxybut-2-ynyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

436.17868 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.18596 216.6
[M+Na]+ 459.16790 224.9
[M-H]- 435.17140 220.1
[M+NH4]+ 454.21250 219.7
[M+K]+ 475.14184 213.4
[M+H-H2O]+ 419.17594 197.7
[M+HCOO]- 481.17688 227.0
[M+CH3COO]- 495.19253 221.2
[M+Na-2H]- 457.15335 217.2
[M]+ 436.17813 209.6
[M]- 436.17923 209.6
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.