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]+ 410.157376 194.7
[M+Na]+ 432.139318 202.1
[M-H]- 408.142824 194.8
[M+NH4]+ 427.183923 203.7
[M+K]+ 448.113258 196.8
[M+H-H2O]+ 392.147360 183.9
[M+HCOO]- 454.148301 206.9
[M+CH3COO]- 468.163951 223.5
[M+Na-2H]- 430.124766 191.2
[M]+ 409.14955142 193.7
[M]- 409.15064858 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