Strychnine n-oxide (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C1C[N+]2(CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75)[O-]

InChI

InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1

InChIKey

ADTDBAKUQAKBGZ-VXJIXCKJSA-N

Compound name

(4aR,5aS,8aS,13aS,15aS,15bR)-6-oxido-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-6-ium-14-one

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]+	351.170336	178.5
[M+Na]+	373.152278	183.9
[M-H]-	349.155784	181.2
[M+NH4]+	368.196883	198.6
[M+K]+	389.126218	172.6
[M+H-H2O]+	333.160320	173.0
[M+HCOO]-	395.161261	182.1
[M+CH3COO]-	409.176911	185.6
[M+Na-2H]-	371.137726	182.8
[M]+	350.16251142	172.7
[M]-	350.16360858	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.170336

178.5

[M+Na]+

373.152278

183.9

[M-H]-

349.155784

181.2

[M+NH4]+

368.196883

198.6

[M+K]+

389.126218

172.6

[M+H-H2O]+

333.160320

173.0

[M+HCOO]-

395.161261

182.1

[M+CH3COO]-

409.176911

185.6

[M+Na-2H]-

371.137726

182.8

[M]+

350.16251142

172.7

[M]-

350.16360858

172.7

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

Strychnine n-oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe