CID 6477695

4-(thymin-1-yl)but-2-enyl-diphenylacetate

Structural Information

Molecular Formula
C23H22N2O4
SMILES
CC1=CN(C(=O)NC1=O)C/C=C/CC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C23H22N2O4/c1-17-16-25(22(29)24-20(17)26)15-9-8-14-23(21(27)28,18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-13,16H,14-15H2,1H3,(H,27,28)(H,24,26,29)/b9-8+
InChIKey
JPPMWJGLYGKCDJ-CMDGGOBGSA-N
Compound name
(E)-6-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,2-diphenylhex-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.15796 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16524 194.3
[M+Na]+ 413.14718 200.6
[M-H]- 389.15068 198.5
[M+NH4]+ 408.19178 200.7
[M+K]+ 429.12112 193.3
[M+H-H2O]+ 373.15522 183.7
[M+HCOO]- 435.15616 209.8
[M+CH3COO]- 449.17181 215.1
[M+Na-2H]- 411.13263 196.9
[M]+ 390.15741 193.7
[M]- 390.15851 193.7
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.