PubChemLite - 54022-67-2 (C26H29N3O7)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=N/OCC(=O)N2CCOCC2)/C3=NC=CC4=CC(=C(C=C43)OC)OC)OC

InChI

InChI=1S/C26H29N3O7/c1-31-20-6-5-18(14-21(20)32-2)25(28-36-16-24(30)29-9-11-35-12-10-29)26-19-15-23(34-4)22(33-3)13-17(19)7-8-27-26/h5-8,13-15H,9-12,16H2,1-4H3/b28-25-

InChIKey

CAPNTRBEDDNCJH-FVDSYPCUSA-N

Compound name

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

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]+	496.20784	218.7
[M+Na]+	518.18978	222.0
[M-H]-	494.19328	227.3
[M+NH4]+	513.23438	221.6
[M+K]+	534.16372	221.5
[M+H-H2O]+	478.19782	205.0
[M+HCOO]-	540.19876	233.6
[M+CH3COO]-	554.21441	245.3
[M+Na-2H]-	516.17523	219.4
[M]+	495.20001	224.9
[M]-	495.20111	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.20784

218.7

[M+Na]+

518.18978

222.0

[M-H]-

494.19328

227.3

[M+NH4]+

513.23438

221.6

[M+K]+

534.16372

221.5

[M+H-H2O]+

478.19782

205.0

[M+HCOO]-

540.19876

233.6

[M+CH3COO]-

554.21441

245.3

[M+Na-2H]-

516.17523

219.4

[M]+

495.20001

224.9

[M]-

495.20111

224.9

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

54022-67-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe