PubChemLite - 16-hydroxytabersoninium (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N2O3/c1-3-20-7-4-9-23-10-8-21(19(20)23)15-6-5-13(24)11-16(15)22-17(21)14(12-20)18(25)26-2/h4-7,11,19,22,24H,3,8-10,12H2,1-2H3/t19-,20-,21-/m0/s1

InChIKey

FXUFRJQCBVSCRZ-ACRUOGEOSA-N

Compound name

methyl (1R,12R,19S)-12-ethyl-5-hydroxy-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]+	353.18596	184.4
[M+Na]+	375.16790	194.3
[M+NH4]+	370.21250	195.2
[M+K]+	391.14184	187.8
[M-H]-	351.17140	185.0
[M+Na-2H]-	373.15335	186.4
[M]+	352.17813	186.1
[M]-	352.17923	186.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

184.4

[M+Na]+

375.16790

194.3

[M+NH4]+

370.21250

195.2

[M+K]+

391.14184

187.8

[M-H]-

351.17140

185.0

[M+Na-2H]-

373.15335

186.4

[M]+

352.17813

186.1

[M]-

352.17923

186.1

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

16-hydroxytabersoninium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe