PubChemLite - T-1032 (C32H29N3O7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C2=C(N(C(=O)C3=C2C=CC(=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)N)C(=O)OC

InChI

InChI=1S/C32H29N3O7/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22/h5-17H,18,33H2,1-4H3

InChIKey

ORZROTLRYOYVPB-UHFFFAOYSA-N

Compound name

methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylate

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]+	568.20784	241.9
[M+Na]+	590.18978	248.8
[M-H]-	566.19328	252.7
[M+NH4]+	585.23438	242.4
[M+K]+	606.16372	245.0
[M+H-H2O]+	550.19782	226.4
[M+HCOO]-	612.19876	258.8
[M+CH3COO]-	626.21441	259.7
[M+Na-2H]-	588.17523	240.7
[M]+	567.20001	249.7
[M]-	567.20111	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.20784

241.9

[M+Na]+

590.18978

248.8

[M-H]-

566.19328

252.7

[M+NH4]+

585.23438

242.4

[M+K]+

606.16372

245.0

[M+H-H2O]+

550.19782

226.4

[M+HCOO]-

612.19876

258.8

[M+CH3COO]-

626.21441

259.7

[M+Na-2H]-

588.17523

240.7

[M]+

567.20001

249.7

[M]-

567.20111

249.7

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

T-1032

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe