PubChemLite - Diperdipine hydrochloride (C24H31N3O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCCCC3)C)C

InChI

InChI=1S/C24H31N3O6/c1-4-32-23(28)20-16(2)25-17(3)21(22(20)18-9-8-10-19(15-18)27(30)31)24(29)33-14-13-26-11-6-5-7-12-26/h8-10,15,22,25H,4-7,11-14H2,1-3H3

InChIKey

LBSRZVRITCRLIU-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-(2-piperidin-1-ylethyl) 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]+	458.22856	210.7
[M+Na]+	480.21050	211.3
[M-H]-	456.21400	214.9
[M+NH4]+	475.25510	214.0
[M+K]+	496.18444	203.3
[M+H-H2O]+	440.21854	203.7
[M+HCOO]-	502.21948	222.9
[M+CH3COO]-	516.23513	226.4
[M+Na-2H]-	478.19595	208.6
[M]+	457.22073	207.2
[M]-	457.22183	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.22856

210.7

[M+Na]+

480.21050

211.3

[M-H]-

456.21400

214.9

[M+NH4]+

475.25510

214.0

[M+K]+

496.18444

203.3

[M+H-H2O]+

440.21854

203.7

[M+HCOO]-

502.21948

222.9

[M+CH3COO]-

516.23513

226.4

[M+Na-2H]-

478.19595

208.6

[M]+

457.22073

207.2

[M]-

457.22183

207.2

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

Diperdipine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe