Metoquizine (C22H27N5O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1C(=O)N[C@@H]2C[C@H]3[C@@H](CC4=CN(C5=CC=CC3=C45)C)N(C2)C)C

InChI

InChI=1S/C22H27N5O/c1-13-8-14(2)27(24-13)22(28)23-16-10-18-17-6-5-7-19-21(17)15(11-25(19)3)9-20(18)26(4)12-16/h5-8,11,16,18,20H,9-10,12H2,1-4H3,(H,23,28)/t16-,18-,20-/m1/s1

InChIKey

WGPJQOGQDROQGQ-YVWKXTFCSA-N

Compound name

N-[(6aR,9R,10aR)-4,7-dimethyl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinolin-9-yl]-3,5-dimethylpyrazole-1-carboxamide

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]+	378.228836	196.1
[M+Na]+	400.210778	204.8
[M-H]-	376.214284	200.3
[M+NH4]+	395.255383	209.8
[M+K]+	416.184718	198.1
[M+H-H2O]+	360.218820	186.2
[M+HCOO]-	422.219761	209.0
[M+CH3COO]-	436.235411	204.7
[M+Na-2H]-	398.196226	193.8
[M]+	377.22101142	197.4
[M]-	377.22210858	197.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

378.228836

196.1

[M+Na]+

400.210778

204.8

[M-H]-

376.214284

200.3

[M+NH4]+

395.255383

209.8

[M+K]+

416.184718

198.1

[M+H-H2O]+

360.218820

186.2

[M+HCOO]-

422.219761

209.0

[M+CH3COO]-

436.235411

204.7

[M+Na-2H]-

398.196226

193.8

[M]+

377.22101142

197.4

[M]-

377.22210858

197.4

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

Metoquizine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe