PubChemLite - 54022-71-8 (C27H31N3O7)

Structural Information

Molecular Formula

SMILES

CC(C(=O)N1CCOCC1)O/N=C(/C2=CC(=C(C=C2)OC)OC)\C3=NC=CC4=CC(=C(C=C43)OC)OC

InChI

InChI=1S/C27H31N3O7/c1-17(27(31)30-10-12-36-13-11-30)37-29-25(19-6-7-21(32-2)22(15-19)33-3)26-20-16-24(35-5)23(34-4)14-18(20)8-9-28-26/h6-9,14-17H,10-13H2,1-5H3/b29-25-

InChIKey

GQABLNDDVGUTRI-GNVQSUKOSA-N

Compound name

2-[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino]oxy-1-morpholin-4-ylpropan-1-one

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]+	510.22348	222.5
[M+Na]+	532.20542	225.1
[M-H]-	508.20892	231.0
[M+NH4]+	527.25002	224.8
[M+K]+	548.17936	225.1
[M+H-H2O]+	492.21346	209.0
[M+HCOO]-	554.21440	236.1
[M+CH3COO]-	568.23005	249.1
[M+Na-2H]-	530.19087	221.7
[M]+	509.21565	228.5
[M]-	509.21675	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.22348

222.5

[M+Na]+

532.20542

225.1

[M-H]-

508.20892

231.0

[M+NH4]+

527.25002

224.8

[M+K]+

548.17936

225.1

[M+H-H2O]+

492.21346

209.0

[M+HCOO]-

554.21440

236.1

[M+CH3COO]-

568.23005

249.1

[M+Na-2H]-

530.19087

221.7

[M]+

509.21565

228.5

[M]-

509.21675

228.5

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

54022-71-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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