PubChemLite - 16-isopropoxystrychnine (C24H28N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)O[C@]12C[C@@H]3[C@H]4[C@@H]5CC(=O)N6[C@@H]4C1(CCN2CC3=CCO5)C7=CC=CC=C76

InChI

InChI=1S/C24H28N2O3/c1-14(2)29-24-12-16-15-7-10-28-19-11-20(27)26-18-6-4-3-5-17(18)23(24,22(26)21(16)19)8-9-25(24)13-15/h3-7,14,16,19,21-22H,8-13H2,1-2H3/t16-,19-,21-,22-,23?,24+/m0/s1

InChIKey

MTHDSPZMZKVWPJ-SPPGWEOZSA-N

Compound name

(4aR,5aR,13aS,15aS,15bR)-5a-propan-2-yloxy-2,4a,5,7,8,13a,15,15a,15b,16-decahydro4,6-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]+	393.21728	191.3
[M+Na]+	415.19922	196.8
[M-H]-	391.20272	194.8
[M+NH4]+	410.24382	210.9
[M+K]+	431.17316	190.5
[M+H-H2O]+	375.20726	181.9
[M+HCOO]-	437.20820	194.0
[M+CH3COO]-	451.22385	198.1
[M+Na-2H]-	413.18467	191.6
[M]+	392.20945	189.8
[M]-	392.21055	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.21728

191.3

[M+Na]+

415.19922

196.8

[M-H]-

391.20272

194.8

[M+NH4]+

410.24382

210.9

[M+K]+

431.17316

190.5

[M+H-H2O]+

375.20726

181.9

[M+HCOO]-

437.20820

194.0

[M+CH3COO]-

451.22385

198.1

[M+Na-2H]-

413.18467

191.6

[M]+

392.20945

189.8

[M]-

392.21055

189.8

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

16-isopropoxystrychnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe