PubChemLite - 70400-78-1 (C33H34N2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C3CC(CCN3CCC2=C1)(C4=NC=CC5=CC(=C(C=C54)OC)OC)OC(=O)C6=CC=CC=C6)OC

InChI

InChI=1S/C33H34N2O6/c1-37-27-16-22-10-13-34-31(25(22)19-30(27)40-4)33(41-32(36)21-8-6-5-7-9-21)12-15-35-14-11-23-17-28(38-2)29(39-3)18-24(23)26(35)20-33/h5-10,13,16-19,26H,11-12,14-15,20H2,1-4H3

InChIKey

BFWMMRHBHRTHRY-UHFFFAOYSA-N

Compound name

[2-(6,7-dimethoxyisoquinolin-1-yl)-9,10-dimethoxy-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-yl] benzoate

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]+	555.24898	238.3
[M+Na]+	577.23092	242.3
[M-H]-	553.23442	245.7
[M+NH4]+	572.27552	243.1
[M+K]+	593.20486	238.1
[M+H-H2O]+	537.23896	222.0
[M+HCOO]-	599.23990	246.5
[M+CH3COO]-	613.25555	242.6
[M+Na-2H]-	575.21637	238.5
[M]+	554.24115	240.9
[M]-	554.24225	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.24898

238.3

[M+Na]+

577.23092

242.3

[M-H]-

553.23442

245.7

[M+NH4]+

572.27552

243.1

[M+K]+

593.20486

238.1

[M+H-H2O]+

537.23896

222.0

[M+HCOO]-

599.23990

246.5

[M+CH3COO]-

613.25555

242.6

[M+Na-2H]-

575.21637

238.5

[M]+

554.24115

240.9

[M]-

554.24225

240.9

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

70400-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe