PubChemLite - Ibogaine (C20H26N2O)

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)OC

InChI

InChI=1S/C20H26N2O/c1-3-13-8-12-9-17-19-15(6-7-22(11-12)20(13)17)16-10-14(23-2)4-5-18(16)21-19/h4-5,10,12-13,17,20-21H,3,6-9,11H2,1-2H3/t12-,13+,17+,20+/m1/s1

InChIKey

HSIBGVUMFOSJPD-CFDPKNGZSA-N

Compound name

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

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]+	311.21178	172.6
[M+Na]+	333.19372	178.9
[M-H]-	309.19722	172.3
[M+NH4]+	328.23832	192.0
[M+K]+	349.16766	173.3
[M+H-H2O]+	293.20176	166.6
[M+HCOO]-	355.20270	179.1
[M+CH3COO]-	369.21835	180.8
[M+Na-2H]-	331.17917	178.3
[M]+	310.20395	172.0
[M]-	310.20505	172.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.21178

172.6

[M+Na]+

333.19372

178.9

[M-H]-

309.19722

172.3

[M+NH4]+

328.23832

192.0

[M+K]+

349.16766

173.3

[M+H-H2O]+

293.20176

166.6

[M+HCOO]-

355.20270

179.1

[M+CH3COO]-

369.21835

180.8

[M+Na-2H]-

331.17917

178.3

[M]+

310.20395

172.0

[M]-

310.20505

172.0

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

Ibogaine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe