CID 2856102

Nemadipine-a

Structural Information

Molecular Formula
C19H18F5NO4
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=C(C(=C2F)F)F)F)F)C(=O)OCC)C)C
InChI
InChI=1S/C19H18F5NO4/c1-5-28-18(26)9-7(3)25-8(4)10(19(27)29-6-2)11(9)12-13(20)15(22)17(24)16(23)14(12)21/h11,25H,5-6H2,1-4H3
InChIKey
QABNLWXKUCMDBP-UHFFFAOYSA-N
Compound name
diethyl 2,6-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

17
References

11
Patents

419.1156 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12288 192.1
[M+Na]+ 442.10482 203.2
[M-H]- 418.10832 190.9
[M+NH4]+ 437.14942 201.5
[M+K]+ 458.07876 197.8
[M+H-H2O]+ 402.11286 179.9
[M+HCOO]- 464.11380 204.0
[M+CH3COO]- 478.12945 229.4
[M+Na-2H]- 440.09027 184.5
[M]+ 419.11505 190.9
[M]- 419.11615 190.9
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

patents stripe