CID 13599653

Hydroxydehydro nifedipine carboxylate

Structural Information

Molecular Formula
C16H14N2O7
SMILES
CC1=C(C(=C(C(=N1)CO)C(=O)O)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C16H14N2O7/c1-8-12(16(22)25-2)13(14(15(20)21)10(7-19)17-8)9-5-3-4-6-11(9)18(23)24/h3-6,19H,7H2,1-2H3,(H,20,21)
InChIKey
ARDQNVJJIRIJPD-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-5-methoxycarbonyl-6-methyl-4-(2-nitrophenyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

346.0801 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.08738 174.0
[M+Na]+ 369.06932 180.6
[M-H]- 345.07282 177.7
[M+NH4]+ 364.11392 183.5
[M+K]+ 385.04326 174.1
[M+H-H2O]+ 329.07736 170.2
[M+HCOO]- 391.07830 193.6
[M+CH3COO]- 405.09395 202.7
[M+Na-2H]- 367.05477 176.6
[M]+ 346.07955 175.4
[M]- 346.08065 175.4
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

No patent data available for this compound.