PubChemLite - 55854-53-0 (C34H36N4O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)/C(=N/OCC(=O)N2CCN(CC2)CC3=CC4=C(C=C3)OCO4)/C5=NC=CC6=CC(=C(C=C65)OC)OC)OC

InChI

InChI=1S/C34H36N4O8/c1-40-26-8-6-24(17-28(26)41-2)33(34-25-18-30(43-4)29(42-3)16-23(25)9-10-35-34)36-46-20-32(39)38-13-11-37(12-14-38)19-22-5-7-27-31(15-22)45-21-44-27/h5-10,15-18H,11-14,19-21H2,1-4H3/b36-33-

InChIKey

LCDQSFPOGTZITA-NECWGFRUSA-N

Compound name

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino]oxyethanone

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]+	629.26058	249.3
[M+Na]+	651.24252	251.0
[M-H]-	627.24602	260.7
[M+NH4]+	646.28712	245.9
[M+K]+	667.21646	250.8
[M+H-H2O]+	611.25056	234.3
[M+HCOO]-	673.25150	258.7
[M+CH3COO]-	687.26715	253.0
[M+Na-2H]-	649.22797	245.9
[M]+	628.25275	255.9
[M]-	628.25385	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.26058

249.3

[M+Na]+

651.24252

251.0

[M-H]-

627.24602

260.7

[M+NH4]+

646.28712

245.9

[M+K]+

667.21646

250.8

[M+H-H2O]+

611.25056

234.3

[M+HCOO]-

673.25150

258.7

[M+CH3COO]-

687.26715

253.0

[M+Na-2H]-

649.22797

245.9

[M]+

628.25275

255.9

[M]-

628.25385

255.9

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

55854-53-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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