CID 217746

3,5-pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(2-(trifluoromethyl)phenyl)-, ethyl 2-propenyl ester

Structural Information

Molecular Formula
C21H22F3NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCC=C)C)C
InChI
InChI=1S/C21H22F3NO4/c1-5-11-29-20(27)17-13(4)25-12(3)16(19(26)28-6-2)18(17)14-9-7-8-10-15(14)21(22,23)24/h5,7-10,18,25H,1,6,11H2,2-4H3
InChIKey
GDVPABWYDPSARA-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-prop-2-enyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

409.1501 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.15738 194.7
[M+Na]+ 432.13932 202.1
[M-H]- 408.14282 194.8
[M+NH4]+ 427.18392 203.7
[M+K]+ 448.11326 196.8
[M+H-H2O]+ 392.14736 183.9
[M+HCOO]- 454.14830 206.9
[M+CH3COO]- 468.16395 223.5
[M+Na-2H]- 430.12477 191.2
[M]+ 409.14955 193.7
[M]- 409.15065 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

No literature data available for this compound.

Patent stripe

patents stripe