CID 16728064

Chembl388642

Structural Information

Molecular Formula
C21H25NO4
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)/C=C/C(=O)OCC)C
InChI
InChI=1S/C21H25NO4/c1-6-17-15(5)22-21(24)18(8-9-19(23)25-7-2)20(17)26-16-11-13(3)10-14(4)12-16/h8-12H,6-7H2,1-5H3,(H,22,24)/b9-8+
InChIKey
QQPBSTPUEOFJRW-CMDGGOBGSA-N
Compound name
ethyl (E)-3-[4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridin-3-yl]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.17834 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.18562 184.6
[M+Na]+ 378.16756 193.5
[M-H]- 354.17106 189.3
[M+NH4]+ 373.21216 196.4
[M+K]+ 394.14150 188.4
[M+H-H2O]+ 338.17560 176.0
[M+HCOO]- 400.17654 204.1
[M+CH3COO]- 414.19219 215.9
[M+Na-2H]- 376.15301 183.2
[M]+ 355.17779 190.0
[M]- 355.17889 190.0
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.