Methyl ibogamine-18-carboxylate (C21H26N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC

InChI

InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14+,19+,21-/m1/s1

InChIKey

NVVDQMVGALBDGE-PZXGUROGSA-N

Compound name

methyl (1S,15R,17S,18S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4,6,8-tetraene-1-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]+	339.206706	179.9
[M+Na]+	361.188648	186.0
[M-H]-	337.192154	179.4
[M+NH4]+	356.233253	199.7
[M+K]+	377.162588	180.2
[M+H-H2O]+	321.196690	172.9
[M+HCOO]-	383.197631	185.3
[M+CH3COO]-	397.213281	187.4
[M+Na-2H]-	359.174096	185.7
[M]+	338.19888142	179.5
[M]-	338.19997858	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

339.206706

179.9

[M+Na]+

361.188648

186.0

[M-H]-

337.192154

179.4

[M+NH4]+

356.233253

199.7

[M+K]+

377.162588

180.2

[M+H-H2O]+

321.196690

172.9

[M+HCOO]-

383.197631

185.3

[M+CH3COO]-

397.213281

187.4

[M+Na-2H]-

359.174096

185.7

[M]+

338.19888142

179.5

[M]-

338.19997858

179.5

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

Methyl ibogamine-18-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe