CID 3043603

Benzeneacetic acid, alpha-hydroxy-alpha-phenyl-, (1,4,5,6-tetrahydro-5,5-diethyl-4,6-dioxo-3-pyridinyl)methyl ester

Structural Information

Molecular Formula
C24H25NO5
SMILES
CCC1(C(=O)C(=CNC1=O)COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC
InChI
InChI=1S/C24H25NO5/c1-3-23(4-2)20(26)17(15-25-21(23)27)16-30-22(28)24(29,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-15,29H,3-4,16H2,1-2H3,(H,25,27)
InChIKey
VYKKPROBBXZXJP-UHFFFAOYSA-N
Compound name
(5,5-diethyl-4,6-dioxo-1H-pyridin-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.17328 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.180556 198.7
[M+Na]+ 430.162498 203.3
[M-H]- 406.166004 203.8
[M+NH4]+ 425.207103 207.7
[M+K]+ 446.136438 198.4
[M+H-H2O]+ 390.170540 189.3
[M+HCOO]- 452.171481 212.6
[M+CH3COO]- 466.187131 218.3
[M+Na-2H]- 428.147946 200.4
[M]+ 407.17273142 197.9
[M]- 407.17382858 197.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.