PubChemLite - 54022-74-1 (C30H30N2O9)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=N/OC(=O)C2=CC(=C(C(=C2)OC)OC)OC)/C3=NC=CC4=CC(=C(C=C43)OC)OC)OC

InChI

InChI=1S/C30H30N2O9/c1-34-21-9-8-18(13-22(21)35-2)27(28-20-16-24(37-4)23(36-3)12-17(20)10-11-31-28)32-41-30(33)19-14-25(38-5)29(40-7)26(15-19)39-6/h8-16H,1-7H3/b32-27-

InChIKey

QXKBWVWXKZAOHB-MXNGAVTRSA-N

Compound name

[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 3,4,5-trimethoxybenzoate

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]+	563.20238	234.9
[M+Na]+	585.18432	240.6
[M-H]-	561.18782	245.5
[M+NH4]+	580.22892	238.2
[M+K]+	601.15826	241.0
[M+H-H2O]+	545.19236	221.0
[M+HCOO]-	607.19330	254.7
[M+CH3COO]-	621.20895	260.7
[M+Na-2H]-	583.16977	234.1
[M]+	562.19455	249.1
[M]-	562.19565	249.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.20238

234.9

[M+Na]+

585.18432

240.6

[M-H]-

561.18782

245.5

[M+NH4]+

580.22892

238.2

[M+K]+

601.15826

241.0

[M+H-H2O]+

545.19236

221.0

[M+HCOO]-

607.19330

254.7

[M+CH3COO]-

621.20895

260.7

[M+Na-2H]-

583.16977

234.1

[M]+

562.19455

249.1

[M]-

562.19565

249.1

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

54022-74-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe