PubChemLite - Taziprinone (C22H31N3O3)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)O[C@@H]3[C@]2(CCC(=O)[C@@H]3NC(=O)CCN4CCN(CC4)C)C

InChI

InChI=1S/C22H31N3O3/c1-15-4-5-18-16(14-15)22(2)8-6-17(26)20(21(22)28-18)23-19(27)7-9-25-12-10-24(3)11-13-25/h4-5,14,20-21H,6-13H2,1-3H3,(H,23,27)/t20-,21-,22-/m0/s1

InChIKey

IQRFTIWMGLZYTL-FKBYEOEOSA-N

Compound name

N-[(4R,4aR,9bS)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-3-(4-methylpiperazin-1-yl)propanamide

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]+	386.24382	195.7
[M+Na]+	408.22576	200.0
[M-H]-	384.22926	200.4
[M+NH4]+	403.27036	208.5
[M+K]+	424.19970	196.2
[M+H-H2O]+	368.23380	186.3
[M+HCOO]-	430.23474	205.9
[M+CH3COO]-	444.25039	224.4
[M+Na-2H]-	406.21121	194.2
[M]+	385.23599	192.4
[M]-	385.23709	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.24382

195.7

[M+Na]+

408.22576

200.0

[M-H]-

384.22926

200.4

[M+NH4]+

403.27036

208.5

[M+K]+

424.19970

196.2

[M+H-H2O]+

368.23380

186.3

[M+HCOO]-

430.23474

205.9

[M+CH3COO]-

444.25039

224.4

[M+Na-2H]-

406.21121

194.2

[M]+

385.23599

192.4

[M]-

385.23709

192.4

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

Taziprinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe