PubChemLite - Teludipine hydrochloride (C28H38N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)CN(C)C)C

InChI

InChI=1S/C28H38N2O6/c1-9-34-26(32)23-18(3)29-21(17-30(7)8)25(27(33)35-10-2)24(23)20-14-12-11-13-19(20)15-16-22(31)36-28(4,5)6/h11-16,24,29H,9-10,17H2,1-8H3/b16-15+

InChIKey

DKLVJXTUCNPMDC-FOCLMDBBSA-N

Compound name

diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-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]+	499.28026	221.3
[M+Na]+	521.26220	229.2
[M+NH4]+	516.30680	222.8
[M+K]+	537.23614	225.9
[M-H]-	497.26570	220.9
[M+Na-2H]-	519.24765	222.5
[M]+	498.27243	221.8
[M]-	498.27353	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.28026

221.3

[M+Na]+

521.26220

229.2

[M+NH4]+

516.30680

222.8

[M+K]+

537.23614

225.9

[M-H]-

497.26570

220.9

[M+Na-2H]-

519.24765

222.5

[M]+

498.27243

221.8

[M]-

498.27353

221.8

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

Teludipine hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe