PubChemLite - Vincamine n-oxide (C21H26N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCC[N+]3([C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O)[O-]

InChI

InChI=1S/C21H26N2O4/c1-3-20-10-6-11-23(26)12-9-15-14-7-4-5-8-16(14)22(17(15)18(20)23)21(25,13-20)19(24)27-2/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3/t18-,20+,21+,23?/m1/s1

InChIKey

YMNSBLFXXIFOLR-IMWDKWLZSA-N

Compound name

methyl (15S,17S,19S)-15-ethyl-17-hydroxy-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-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]+	371.19655	186.7
[M+Na]+	393.17849	192.9
[M-H]-	369.18199	186.2
[M+NH4]+	388.22309	206.1
[M+K]+	409.15243	182.4
[M+H-H2O]+	353.18653	181.2
[M+HCOO]-	415.18747	193.7
[M+CH3COO]-	429.20312	206.5
[M+Na-2H]-	391.16394	193.8
[M]+	370.18872	184.5
[M]-	370.18982	184.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.19655

186.7

[M+Na]+

393.17849

192.9

[M-H]-

369.18199

186.2

[M+NH4]+

388.22309

206.1

[M+K]+

409.15243

182.4

[M+H-H2O]+

353.18653

181.2

[M+HCOO]-

415.18747

193.7

[M+CH3COO]-

429.20312

206.5

[M+Na-2H]-

391.16394

193.8

[M]+

370.18872

184.5

[M]-

370.18982

184.5

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

Vincamine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe