PubChemLite - Efonidipine (C34H38N3O7P)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3

InChIKey

NSVFSAJIGAJDMR-UHFFFAOYSA-N

Compound name

2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2lambda5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate

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]+	632.25203	246.9
[M+Na]+	654.23397	260.0
[M+NH4]+	649.27857	252.7
[M+K]+	670.20791	252.6
[M-H]-	630.23747	258.6
[M+Na-2H]-	652.21942	256.6
[M]+	631.24420	252.2
[M]-	631.24530	252.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.25203

246.9

[M+Na]+

654.23397

260.0

[M+NH4]+

649.27857

252.7

[M+K]+

670.20791

252.6

[M-H]-

630.23747

258.6

[M+Na-2H]-

652.21942

256.6

[M]+

631.24420

252.2

[M]-

631.24530

252.2

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

Efonidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe