Schembl30333343 (C17H19NO6S)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OS(=O)(=O)O)O[C@H]3C(=O)CC4

InChI

InChI=1S/C17H19NO6S/c1-18-7-6-17-10-3-4-12(19)16(17)23-15-13(24-25(20,21)22)5-2-9(14(15)17)8-11(10)18/h2,5,10-11,16H,3-4,6-8H2,1H3,(H,20,21,22)/t10-,11+,16-,17-/m0/s1

InChIKey

XXRHORKOBJFKDL-YNHQPCIGSA-N

Compound name

[(4R,4aR,7aR,12bS)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] hydrogen sulfate

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]+	366.100596	177.6
[M+Na]+	388.082538	184.2
[M-H]-	364.086044	180.2
[M+NH4]+	383.127143	194.8
[M+K]+	404.056478	182.3
[M+H-H2O]+	348.090580	172.1
[M+HCOO]-	410.091521	181.2
[M+CH3COO]-	424.107171	186.6
[M+Na-2H]-	386.067986	183.5
[M]+	365.09277142	181.7
[M]-	365.09386858	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.100596

177.6

[M+Na]+

388.082538

184.2

[M-H]-

364.086044

180.2

[M+NH4]+

383.127143

194.8

[M+K]+

404.056478

182.3

[M+H-H2O]+

348.090580

172.1

[M+HCOO]-

410.091521

181.2

[M+CH3COO]-

424.107171

186.6

[M+Na-2H]-

386.067986

183.5

[M]+

365.09277142

181.7

[M]-

365.09386858

181.7

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

Schembl30333343

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe