PubChemLite - Nimodipine (C21H26N2O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H26N2O7/c1-12(2)30-21(25)18-14(4)22-13(3)17(20(24)29-10-9-28-5)19(18)15-7-6-8-16(11-15)23(26)27/h6-8,11-12,19,22H,9-10H2,1-5H3

InChIKey

UIAGMCDKSXEBJQ-UHFFFAOYSA-N

Compound name

3-O-(2-methoxyethyl) 5-O-propan-2-yl 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]+	419.18128	197.6
[M+Na]+	441.16322	201.3
[M-H]-	417.16672	201.4
[M+NH4]+	436.20782	204.7
[M+K]+	457.13716	195.4
[M+H-H2O]+	401.17126	192.9
[M+HCOO]-	463.17220	214.5
[M+CH3COO]-	477.18785	220.4
[M+Na-2H]-	439.14867	196.2
[M]+	418.17345	200.4
[M]-	418.17455	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.18128

197.6

[M+Na]+

441.16322

201.3

[M-H]-

417.16672

201.4

[M+NH4]+

436.20782

204.7

[M+K]+

457.13716

195.4

[M+H-H2O]+

401.17126

192.9

[M+HCOO]-

463.17220

214.5

[M+CH3COO]-

477.18785

220.4

[M+Na-2H]-

439.14867

196.2

[M]+

418.17345

200.4

[M]-

418.17455

200.4

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

Nimodipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe