Neostrychnine (C21H22N2O2)

Structural Information

Molecular Formula

SMILES

C1COC2CC(=O)N3C4[C@H]2[C@@H]5C1=CN6CCC4([C@@H]6C5)C7=CC=CC=C73

InChI

InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-4,11,13,16-17,19-20H,5-10H2/t13-,16?,17-,19-,20?,21?/m0/s1

InChIKey

APRWPDMHMBLSMK-HZPDQIQPSA-N

Compound name

(4aR,5aS,15bR)-3,4a,5,5a,7,8,13a,15,15a,15b-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinolin-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]+	335.175396	174.5
[M+Na]+	357.157338	180.8
[M-H]-	333.160844	178.5
[M+NH4]+	352.201943	194.9
[M+K]+	373.131278	174.3
[M+H-H2O]+	317.165380	166.3
[M+HCOO]-	379.166321	179.4
[M+CH3COO]-	393.181971	182.7
[M+Na-2H]-	355.142786	176.2
[M]+	334.16757142	171.3
[M]-	334.16866858	171.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.175396

174.5

[M+Na]+

357.157338

180.8

[M-H]-

333.160844

178.5

[M+NH4]+

352.201943

194.9

[M+K]+

373.131278

174.3

[M+H-H2O]+

317.165380

166.3

[M+HCOO]-

379.166321

179.4

[M+CH3COO]-

393.181971

182.7

[M+Na-2H]-

355.142786

176.2

[M]+

334.16757142

171.3

[M]-

334.16866858

171.3

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

Neostrychnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe