PubChemLite - Modipafant (C34H29ClN6O3)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C

InChI

InChI=1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1

InChIKey

ODRYSCQFUGFOSU-SSEXGKCCSA-N

Compound name

ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-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]+	605.20628	249.3
[M+Na]+	627.18822	268.0
[M+NH4]+	622.23282	253.6
[M+K]+	643.16216	260.1
[M-H]-	603.19172	257.6
[M+Na-2H]-	625.17367	259.5
[M]+	604.19845	254.8
[M]-	604.19955	254.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.20628

249.3

[M+Na]+

627.18822

268.0

[M+NH4]+

622.23282

253.6

[M+K]+

643.16216

260.1

[M-H]-

603.19172

257.6

[M+Na-2H]-

625.17367

259.5

[M]+

604.19845

254.8

[M]-

604.19955

254.8

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

Modipafant

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe