Elgodipine (C29H33FN2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=C3C(=CC=C2)OCO3)C(=O)OCCN(C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C29H33FN2O6/c1-17(2)38-29(34)25-19(4)31-18(3)24(26(25)22-7-6-8-23-27(22)37-16-36-23)28(33)35-14-13-32(5)15-20-9-11-21(30)12-10-20/h6-12,17,26,31H,13-16H2,1-5H3

InChIKey

ZGRIPYHIFXGCHR-UHFFFAOYSA-N

Compound name

3-O-[2-[(4-fluorophenyl)methyl-methylamino]ethyl] 5-O-propan-2-yl 4-(1,3-benzodioxol-4-yl)-2,6-dimethyl-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]+	525.239516	231.7
[M+Na]+	547.221458	235.2
[M-H]-	523.224964	240.5
[M+NH4]+	542.266063	235.3
[M+K]+	563.195398	234.4
[M+H-H2O]+	507.229500	220.7
[M+HCOO]-	569.230441	243.7
[M+CH3COO]-	583.246091	252.3
[M+Na-2H]-	545.206906	225.3
[M]+	524.23169142	236.8
[M]-	524.23278858	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.239516

231.7

[M+Na]+

547.221458

235.2

[M-H]-

523.224964

240.5

[M+NH4]+

542.266063

235.3

[M+K]+

563.195398

234.4

[M+H-H2O]+

507.229500

220.7

[M+HCOO]-

569.230441

243.7

[M+CH3COO]-

583.246091

252.3

[M+Na-2H]-

545.206906

225.3

[M]+

524.23169142

236.8

[M]-

524.23278858

236.8

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

Elgodipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe