PubChemLite - 54022-64-9 (C26H31N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=N/OCCN2CCOCC2)/C3=NC=CC4=CC(=C(C=C43)OC)OC)OC

InChI

InChI=1S/C26H31N3O6/c1-30-21-6-5-19(16-22(21)31-2)25(28-35-14-11-29-9-12-34-13-10-29)26-20-17-24(33-4)23(32-3)15-18(20)7-8-27-26/h5-8,15-17H,9-14H2,1-4H3/b28-25-

InChIKey

MUCBPGHQLYHUJG-FVDSYPCUSA-N

Compound name

(Z)-1-(6,7-dimethoxyisoquinolin-1-yl)-1-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethoxy)methanimine

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]+	482.22856	217.9
[M+Na]+	504.21050	221.5
[M-H]-	480.21400	226.3
[M+NH4]+	499.25510	221.6
[M+K]+	520.18444	220.1
[M+H-H2O]+	464.21854	204.0
[M+HCOO]-	526.21948	233.4
[M+CH3COO]-	540.23513	243.3
[M+Na-2H]-	502.19595	219.2
[M]+	481.22073	224.0
[M]-	481.22183	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.22856

217.9

[M+Na]+

504.21050

221.5

[M-H]-

480.21400

226.3

[M+NH4]+

499.25510

221.6

[M+K]+

520.18444

220.1

[M+H-H2O]+

464.21854

204.0

[M+HCOO]-

526.21948

233.4

[M+CH3COO]-

540.23513

243.3

[M+Na-2H]-

502.19595

219.2

[M]+

481.22073

224.0

[M]-

481.22183

224.0

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

54022-64-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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