Thebacon (C20H23NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1=CC[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)OC)CCN3C

InChI

InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4,6-7,13-14,19H,5,8-10H2,1-3H3/t13-,14+,19-,20-/m0/s1

InChIKey

RRJQTGHQFYTZOW-ILWKUFEGSA-N

Compound name

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	342.169996	179.1
[M+Na]+	364.151938	185.4
[M-H]-	340.155444	183.4
[M+NH4]+	359.196543	197.7
[M+K]+	380.125878	182.8
[M+H-H2O]+	324.159980	170.5
[M+HCOO]-	386.160921	188.9
[M+CH3COO]-	400.176571	188.7
[M+Na-2H]-	362.137386	181.9
[M]+	341.16217142	182.0
[M]-	341.16326858	182.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

342.169996

179.1

[M+Na]+

364.151938

185.4

[M-H]-

340.155444

183.4

[M+NH4]+

359.196543

197.7

[M+K]+

380.125878

182.8

[M+H-H2O]+

324.159980

170.5

[M+HCOO]-

386.160921

188.9

[M+CH3COO]-

400.176571

188.7

[M+Na-2H]-

362.137386

181.9

[M]+

341.16217142

182.0

[M]-

341.16326858

182.0

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

Thebacon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe