PubChemLite - Nicardipine (C26H29N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C26H29N3O6/c1-17-22(25(30)34-4)24(20-11-8-12-21(15-20)29(32)33)23(18(2)27-17)26(31)35-14-13-28(3)16-19-9-6-5-7-10-19/h5-12,15,24,27H,13-14,16H2,1-4H3

InChIKey

ZBBHBTPTTSWHBA-UHFFFAOYSA-N

Compound name

5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 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]+	480.21291	214.0
[M+Na]+	502.19485	226.0
[M+NH4]+	497.23945	217.7
[M+K]+	518.16879	223.0
[M-H]-	478.19835	219.3
[M+Na-2H]-	500.18030	219.7
[M]+	479.20508	216.8
[M]-	479.20618	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.21291

214.0

[M+Na]+

502.19485

226.0

[M+NH4]+

497.23945

217.7

[M+K]+

518.16879

223.0

[M-H]-

478.19835

219.3

[M+Na-2H]-

500.18030

219.7

[M]+

479.20508

216.8

[M]-

479.20618

216.8

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

Nicardipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe