PubChemLite - 64048-68-6 (C33H48N2O4)

Structural Information

Molecular Formula

SMILES

CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OCCC(C)C)OC)OC)OC

InChI

InChI=1S/C33H48N2O4/c1-7-22-20-35-12-9-24-16-30(36-4)31(37-5)19-27(24)29(35)15-25(22)14-28-26-18-32(38-6)33(39-13-10-21(2)3)17-23(26)8-11-34-28/h16-19,21-22,25,28-29,34H,7-15,20H2,1-6H3

InChIKey

OYQOFAHZIIZTLP-UHFFFAOYSA-N

Compound name

3-ethyl-9,10-dimethoxy-2-[[7-methoxy-6-(3-methylbutoxy)-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

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]+	537.36868	240.8
[M+Na]+	559.35062	241.5
[M-H]-	535.35412	242.5
[M+NH4]+	554.39522	245.0
[M+K]+	575.32456	235.5
[M+H-H2O]+	519.35866	227.5
[M+HCOO]-	581.35960	243.3
[M+CH3COO]-	595.37525	255.1
[M+Na-2H]-	557.33607	234.5
[M]+	536.36085	240.1
[M]-	536.36195	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.36868

240.8

[M+Na]+

559.35062

241.5

[M-H]-

535.35412

242.5

[M+NH4]+

554.39522

245.0

[M+K]+

575.32456

235.5

[M+H-H2O]+

519.35866

227.5

[M+HCOO]-

581.35960

243.3

[M+CH3COO]-

595.37525

255.1

[M+Na-2H]-

557.33607

234.5

[M]+

536.36085

240.1

[M]-

536.36195

240.1

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

64048-68-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe