PubChemLite - 3-hydroxy-16-methoxy-2,3-dihydrotabersoninium (C22H28N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O

InChI

InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/t17-,18+,20+,21+,22-/m1/s1

InChIKey

MLIQIRKAHMVCDD-MMGCJVFTSA-N

Compound name

methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-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]+	385.21218	191.8
[M+Na]+	407.19412	200.1
[M+NH4]+	402.23872	203.2
[M+K]+	423.16806	192.4
[M-H]-	383.19762	191.5
[M+Na-2H]-	405.17957	193.8
[M]+	384.20435	193.1
[M]-	384.20545	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.21218

191.8

[M+Na]+

407.19412

200.1

[M+NH4]+

402.23872

203.2

[M+K]+

423.16806

192.4

[M-H]-

383.19762

191.5

[M+Na-2H]-

405.17957

193.8

[M]+

384.20435

193.1

[M]-

384.20545

193.1

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

3-hydroxy-16-methoxy-2,3-dihydrotabersoninium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe