PubChemLite - Benidipine (C28H31N3O6)

Structural Information

Molecular Formula

SMILES

CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3/t23-,26-/m1/s1

InChIKey

QZVNQOLPLYWLHQ-ZEQKJWHPSA-N

Compound name

5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-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]+	506.22856	222.7
[M+Na]+	528.21050	222.8
[M-H]-	504.21400	229.9
[M+NH4]+	523.25510	223.3
[M+K]+	544.18444	214.1
[M+H-H2O]+	488.21854	213.8
[M+HCOO]-	550.21948	234.3
[M+CH3COO]-	564.23513	235.8
[M+Na-2H]-	526.19595	220.3
[M]+	505.22073	217.9
[M]-	505.22183	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.22856

222.7

[M+Na]+

528.21050

222.8

[M-H]-

504.21400

229.9

[M+NH4]+

523.25510

223.3

[M+K]+

544.18444

214.1

[M+H-H2O]+

488.21854

213.8

[M+HCOO]-

550.21948

234.3

[M+CH3COO]-

564.23513

235.8

[M+Na-2H]-

526.19595

220.3

[M]+

505.22073

217.9

[M]-

505.22183

217.9

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

Benidipine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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