PubChemLite - Nsc146267 (C42H50N2O9)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=CC(=C(C=C5CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC

InChI

InChI=1S/C42H50N2O9/c1-43-13-11-23-17-32(45-3)34(47-5)20-27(23)29(43)16-25-19-33(46-4)36(49-7)22-31(25)53-37-18-24-15-30-38-26(12-14-44(30)2)40(50-8)42(52-10)41(51-9)39(38)28(24)21-35(37)48-6/h17-22,29-30H,11-16H2,1-10H3

InChIKey

UEKRHVIBSZVFQN-UHFFFAOYSA-N

Compound name

9-[2-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-4,5-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

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]+	727.35888	288.0
[M+Na]+	749.34082	290.2
[M-H]-	725.34432	295.0
[M+NH4]+	744.38542	285.3
[M+K]+	765.31476	289.4
[M+H-H2O]+	709.34886	269.4
[M+HCOO]-	771.34980	290.4
[M+CH3COO]-	785.36545	294.6
[M+Na-2H]-	747.32627	280.8
[M]+	726.35105	299.1
[M]-	726.35215	299.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

727.35888

288.0

[M+Na]+

749.34082

290.2

[M-H]-

725.34432

295.0

[M+NH4]+

744.38542

285.3

[M+K]+

765.31476

289.4

[M+H-H2O]+

709.34886

269.4

[M+HCOO]-

771.34980

290.4

[M+CH3COO]-

785.36545

294.6

[M+Na-2H]-

747.32627

280.8

[M]+

726.35105

299.1

[M]-

726.35215

299.1

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

Nsc146267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe