PubChemLite - Apovincamine n-oxide (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@]12CCC[N+]3([C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OC)[O-]

InChI

InChI=1S/C21H24N2O3/c1-3-21-10-6-11-23(25)12-9-15-14-7-4-5-8-16(14)22(18(15)19(21)23)17(13-21)20(24)26-2/h4-5,7-8,13,19H,3,6,9-12H2,1-2H3/t19-,21+,23?/m1/s1

InChIKey

SAXKMTQLGOCFSU-SZUFIYSYSA-N

Compound name

methyl (15S,19S)-15-ethyl-11-oxido-1-aza-11-azoniapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18),16-pentaene-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]+	353.18596	183.1
[M+Na]+	375.16790	189.6
[M-H]-	351.17140	184.1
[M+NH4]+	370.21250	202.1
[M+K]+	391.14184	179.0
[M+H-H2O]+	335.17594	177.2
[M+HCOO]-	397.17688	192.9
[M+CH3COO]-	411.19253	206.7
[M+Na-2H]-	373.15335	189.9
[M]+	352.17813	181.9
[M]-	352.17923	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

183.1

[M+Na]+

375.16790

189.6

[M-H]-

351.17140

184.1

[M+NH4]+

370.21250

202.1

[M+K]+

391.14184

179.0

[M+H-H2O]+

335.17594

177.2

[M+HCOO]-

397.17688

192.9

[M+CH3COO]-

411.19253

206.7

[M+Na-2H]-

373.15335

189.9

[M]+

352.17813

181.9

[M]-

352.17923

181.9

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

Apovincamine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe