PubChemLite - 16-methoxytabersoninium(1+) (C22H26N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)C(=O)OC

InChI

InChI=1S/C22H26N2O3/c1-4-21-8-5-10-24-11-9-22(20(21)24)16-7-6-14(26-2)12-17(16)23-18(22)15(13-21)19(25)27-3/h5-8,12,20,23H,4,9-11,13H2,1-3H3/t20-,21-,22-/m0/s1

InChIKey

AEXBRBWRPNGGEZ-FKBYEOEOSA-N

Compound name

methyl (1R,12R,19S)-12-ethyl-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-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]+	367.20162	189.6
[M+Na]+	389.18356	196.8
[M-H]-	365.18706	192.3
[M+NH4]+	384.22816	209.9
[M+K]+	405.15750	190.9
[M+H-H2O]+	349.19160	181.1
[M+HCOO]-	411.19254	200.2
[M+CH3COO]-	425.20819	198.3
[M+Na-2H]-	387.16901	190.3
[M]+	366.19379	190.7
[M]-	366.19489	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.20162

189.6

[M+Na]+

389.18356

196.8

[M-H]-

365.18706

192.3

[M+NH4]+

384.22816

209.9

[M+K]+

405.15750

190.9

[M+H-H2O]+

349.19160

181.1

[M+HCOO]-

411.19254

200.2

[M+CH3COO]-

425.20819

198.3

[M+Na-2H]-

387.16901

190.3

[M]+

366.19379

190.7

[M]-

366.19489

190.7

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

16-methoxytabersoninium(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe