PubChemLite - 58752-60-6 (C19H23NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=C2C3=C(C[C@@H]4[C@H]5[C@]3(CCN4C)[C@@H](O2)[C@H](CC5)O)C=C1

InChI

InChI=1S/C19H23NO4/c1-10(21)23-15-6-3-11-9-13-12-4-5-14(22)18-19(12,7-8-20(13)2)16(11)17(15)24-18/h3,6,12-14,18,22H,4-5,7-9H2,1-2H3/t12-,13+,14-,18-,19-/m0/s1

InChIKey

KEJODKYTBSFQKS-LEPYJNQMSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

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]+	330.17000	175.8
[M+Na]+	352.15194	181.3
[M-H]-	328.15544	178.5
[M+NH4]+	347.19654	194.1
[M+K]+	368.12588	178.2
[M+H-H2O]+	312.15998	167.9
[M+HCOO]-	374.16092	183.0
[M+CH3COO]-	388.17657	184.7
[M+Na-2H]-	350.13739	177.9
[M]+	329.16217	175.3
[M]-	329.16327	175.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.17000

175.8

[M+Na]+

352.15194

181.3

[M-H]-

328.15544

178.5

[M+NH4]+

347.19654

194.1

[M+K]+

368.12588

178.2

[M+H-H2O]+

312.15998

167.9

[M+HCOO]-

374.16092

183.0

[M+CH3COO]-

388.17657

184.7

[M+Na-2H]-

350.13739

177.9

[M]+

329.16217

175.3

[M]-

329.16327

175.3

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

58752-60-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe