Noribogaine (C19H24N2O)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O

InChI

InChI=1S/C19H24N2O/c1-2-12-7-11-8-16-18-14(5-6-21(10-11)19(12)16)15-9-13(22)3-4-17(15)20-18/h3-4,9,11-12,16,19-20,22H,2,5-8,10H2,1H3/t11-,12+,16+,19+/m1/s1

InChIKey

RAUCDOKTMDOIPF-RYRUWHOVSA-N

Compound name

(1R,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol

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]+	297.196146	168.2
[M+Na]+	319.178088	174.7
[M-H]-	295.181594	167.0
[M+NH4]+	314.222693	187.7
[M+K]+	335.152028	168.7
[M+H-H2O]+	279.186130	162.8
[M+HCOO]-	341.187071	173.8
[M+CH3COO]-	355.202721	176.3
[M+Na-2H]-	317.163536	174.3
[M]+	296.18832142	166.0
[M]-	296.18941858	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

297.196146

168.2

[M+Na]+

319.178088

174.7

[M-H]-

295.181594

167.0

[M+NH4]+

314.222693

187.7

[M+K]+

335.152028

168.7

[M+H-H2O]+

279.186130

162.8

[M+HCOO]-

341.187071

173.8

[M+CH3COO]-

355.202721

176.3

[M+Na-2H]-

317.163536

174.3

[M]+

296.18832142

166.0

[M]-

296.18941858

166.0

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

Noribogaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe