PubChemLite - 54071-97-5 (C32H34N2O8)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)OCC(=O)O/N=C(/C2=CC(=C(C=C2)OC)OC)\C3=NC=CC4=CC(=C(C=C43)OC)OC

InChI

InChI=1S/C32H34N2O8/c1-6-7-16-40-23-9-11-24(12-10-23)41-20-30(35)42-34-31(22-8-13-26(36-2)27(18-22)37-3)32-25-19-29(39-5)28(38-4)17-21(25)14-15-33-32/h8-15,17-19H,6-7,16,20H2,1-5H3/b34-31-

InChIKey

RPGADMFQZDGGCE-NMSHJFGGSA-N

Compound name

[(Z)-[(6,7-dimethoxyisoquinolin-1-yl)-(3,4-dimethoxyphenyl)methylidene]amino] 2-(4-butoxyphenoxy)acetate

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]+	575.23878	240.9
[M+Na]+	597.22072	244.3
[M-H]-	573.22422	250.3
[M+NH4]+	592.26532	243.2
[M+K]+	613.19466	243.1
[M+H-H2O]+	557.22876	226.4
[M+HCOO]-	619.22970	259.9
[M+CH3COO]-	633.24535	261.2
[M+Na-2H]-	595.20617	240.1
[M]+	574.23095	253.4
[M]-	574.23205	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.23878

240.9

[M+Na]+

597.22072

244.3

[M-H]-

573.22422

250.3

[M+NH4]+

592.26532

243.2

[M+K]+

613.19466

243.1

[M+H-H2O]+

557.22876

226.4

[M+HCOO]-

619.22970

259.9

[M+CH3COO]-

633.24535

261.2

[M+Na-2H]-

595.20617

240.1

[M]+

574.23095

253.4

[M]-

574.23205

253.4

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

54071-97-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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