CID 89082

M-nifedipine

Structural Information

Molecular Formula
C17H18N2O6
SMILES
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-6-5-7-12(8-11)19(22)23/h5-8,15,18H,1-4H3
InChIKey
MCTRZKAKODSRLQ-UHFFFAOYSA-N
Compound name
dimethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

140
Patents

346.1165 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12378 177.4
[M+Na]+ 369.10572 189.7
[M+NH4]+ 364.15032 181.9
[M+K]+ 385.07966 188.3
[M-H]- 345.10922 179.6
[M+Na-2H]- 367.09117 181.3
[M]+ 346.11595 179.4
[M]- 346.11705 179.4
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