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]+ 347.087376 174.0
[M+Na]+ 369.069318 180.6
[M-H]- 345.072824 177.7
[M+NH4]+ 364.113923 183.5
[M+K]+ 385.043258 174.1
[M+H-H2O]+ 329.077360 170.2
[M+HCOO]- 391.078301 193.6
[M+CH3COO]- 405.093951 202.7
[M+Na-2H]- 367.054766 176.6
[M]+ 346.07955142 175.4
[M]- 346.08064858 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

literature stripe

Patent stripe

patents stripe