CID 3087765

(3,4'-bipyridine)-3',5'-dicarboxylic acid, 1',4'-dihydro-2',6'-dimethyl-2-(trifluoromethyl)-,2-(4-(dimethylamino)phenyl)ethyl methyl ester

Structural Information

Molecular Formula
C26H28F3N3O4
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OCCC2=CC=C(C=C2)N(C)C)C3=C(N=CC=C3)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C26H28F3N3O4/c1-15-20(24(33)35-5)22(19-7-6-13-30-23(19)26(27,28)29)21(16(2)31-15)25(34)36-14-12-17-8-10-18(11-9-17)32(3)4/h6-11,13,22,31H,12,14H2,1-5H3
InChIKey
XJGALZPBHDIRNG-UHFFFAOYSA-N
Compound name
5-O-[2-[4-(dimethylamino)phenyl]ethyl] 3-O-methyl 2,6-dimethyl-4-[2-(trifluoromethyl)pyridin-3-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

503.2032 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.21048 220.4
[M+Na]+ 526.19242 228.8
[M+NH4]+ 521.23702 221.6
[M+K]+ 542.16636 224.3
[M-H]- 502.19592 218.9
[M+Na-2H]- 524.17787 223.3
[M]+ 503.20265 220.7
[M]- 503.20375 220.7
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