PubChemLite - Loxicodegol (C31H49NO10)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H](CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O)OCCOCCOCCOCCOCCOCCOC

InChI

InChI=1S/C31H49NO10/c1-32-9-8-30-27-23-4-5-24(35-3)28(27)42-29(30)25(6-7-31(30,33)26(32)22-23)41-21-20-40-19-18-39-17-16-38-15-14-37-13-12-36-11-10-34-2/h4-5,25-26,29,33H,6-22H2,1-3H3/t25-,26+,29-,30-,31+/m0/s1

InChIKey

RQHILGKAOIGUHU-XPLSERNMSA-N

Compound name

(4R,4aS,7S,7aR,12bS)-9-methoxy-7-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

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]+	596.34291	236.9
[M+Na]+	618.32485	235.6
[M-H]-	594.32835	236.4
[M+NH4]+	613.36945	245.0
[M+K]+	634.29879	235.8
[M+H-H2O]+	578.33289	226.1
[M+HCOO]-	640.33383	240.9
[M+CH3COO]-	654.34948	258.4
[M+Na-2H]-	616.31030	238.3
[M]+	595.33508	250.3
[M]-	595.33618	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.34291

236.9

[M+Na]+

618.32485

235.6

[M-H]-

594.32835

236.4

[M+NH4]+

613.36945

245.0

[M+K]+

634.29879

235.8

[M+H-H2O]+

578.33289

226.1

[M+HCOO]-

640.33383

240.9

[M+CH3COO]-

654.34948

258.4

[M+Na-2H]-

616.31030

238.3

[M]+

595.33508

250.3

[M]-

595.33618

250.3

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

Loxicodegol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe