PubChemLite - Cp-101816-1 (C31H36N4O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC2=NC(=NC3=CC(=C(C=C32)OC)OC)N4CCC5=CC(=C(C=C5C4)OC)OC)OC

InChI

InChI=1S/C31H36N4O6/c1-36-24-8-7-19(13-25(24)37-2)9-11-32-30-22-16-28(40-5)29(41-6)17-23(22)33-31(34-30)35-12-10-20-14-26(38-3)27(39-4)15-21(20)18-35/h7-8,13-17H,9-12,18H2,1-6H3,(H,32,33,34)

InChIKey

MZNZZZXAHFTLDT-UHFFFAOYSA-N

Compound name

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxyquinazolin-4-amine

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]+	561.27078	242.5
[M+Na]+	583.25272	248.0
[M-H]-	559.25622	249.2
[M+NH4]+	578.29732	243.7
[M+K]+	599.22666	243.7
[M+H-H2O]+	543.26076	226.9
[M+HCOO]-	605.26170	255.3
[M+CH3COO]-	619.27735	260.6
[M+Na-2H]-	581.23817	242.5
[M]+	560.26295	250.7
[M]-	560.26405	250.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.27078

242.5

[M+Na]+

583.25272

248.0

[M-H]-

559.25622

249.2

[M+NH4]+

578.29732

243.7

[M+K]+

599.22666

243.7

[M+H-H2O]+

543.26076

226.9

[M+HCOO]-

605.26170

255.3

[M+CH3COO]-

619.27735

260.6

[M+Na-2H]-

581.23817

242.5

[M]+

560.26295

250.7

[M]-

560.26405

250.7

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

Cp-101816-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe