PubChemLite - Pranidipine (C25H24N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC/C=C/C2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C25H24N2O6/c1-16-21(24(28)32-3)23(19-12-7-13-20(15-19)27(30)31)22(17(2)26-16)25(29)33-14-8-11-18-9-5-4-6-10-18/h4-13,15,23,26H,14H2,1-3H3/b11-8+

InChIKey

XTFPDGZNWTZCMF-DHZHZOJOSA-N

Compound name

3-O-methyl 5-O-[(E)-3-phenylprop-2-enyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	449.17070	208.5
[M+Na]+	471.15264	211.9
[M-H]-	447.15614	215.1
[M+NH4]+	466.19724	213.7
[M+K]+	487.12658	203.0
[M+H-H2O]+	431.16068	201.9
[M+HCOO]-	493.16162	226.1
[M+CH3COO]-	507.17727	224.0
[M+Na-2H]-	469.13809	208.1
[M]+	448.16287	208.2
[M]-	448.16397	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.17070

208.5

[M+Na]+

471.15264

211.9

[M-H]-

447.15614

215.1

[M+NH4]+

466.19724

213.7

[M+K]+

487.12658

203.0

[M+H-H2O]+

431.16068

201.9

[M+HCOO]-

493.16162

226.1

[M+CH3COO]-

507.17727

224.0

[M+Na-2H]-

469.13809

208.1

[M]+

448.16287

208.2

[M]-

448.16397

208.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pranidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe