PubChemLite - Xxrhorkobjfkdl-ynhqpcigsa-n (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]+	366.10060	177.6
[M+Na]+	388.08254	184.2
[M-H]-	364.08604	180.2
[M+NH4]+	383.12714	194.8
[M+K]+	404.05648	182.3
[M+H-H2O]+	348.09058	172.1
[M+HCOO]-	410.09152	181.2
[M+CH3COO]-	424.10717	186.6
[M+Na-2H]-	386.06799	183.5
[M]+	365.09277	181.7
[M]-	365.09387	181.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

366.10060

177.6

[M+Na]+

388.08254

184.2

[M-H]-

364.08604

180.2

[M+NH4]+

383.12714

194.8

[M+K]+

404.05648

182.3

[M+H-H2O]+

348.09058

172.1

[M+HCOO]-

410.09152

181.2

[M+CH3COO]-

424.10717

186.6

[M+Na-2H]-

386.06799

183.5

[M]+

365.09277

181.7

[M]-

365.09387

181.7

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

Xxrhorkobjfkdl-ynhqpcigsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe