PubChemLite - Benzoic acid, 3,4,5-trimethoxy-, 1-((methyl(phenylmethyl)amino)methyl)-2-(5,6,7-trimethoxy-1-oxo-2(1h)-phthalazinyl)ethyl ester, monohydrochloride (C32H37N3O9)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=CC=C1)CC(CN2C(=O)C3=CC(=C(C(=C3C=N2)OC)OC)OC)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC

InChI

InChI=1S/C32H37N3O9/c1-34(17-20-11-9-8-10-12-20)18-22(44-32(37)21-13-25(38-2)29(42-6)26(14-21)39-3)19-35-31(36)23-15-27(40-4)30(43-7)28(41-5)24(23)16-33-35/h8-16,22H,17-19H2,1-7H3

InChIKey

UKLNJGFEXUCWJB-UHFFFAOYSA-N

Compound name

[1-[benzyl(methyl)amino]-3-(5,6,7-trimethoxy-1-oxophthalazin-2-yl)propan-2-yl] 3,4,5-trimethoxybenzoate

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]+	608.26028	246.4
[M+Na]+	630.24222	250.5
[M-H]-	606.24572	255.3
[M+NH4]+	625.28682	246.2
[M+K]+	646.21616	250.9
[M+H-H2O]+	590.25026	231.7
[M+HCOO]-	652.25120	263.0
[M+CH3COO]-	666.26685	270.2
[M+Na-2H]-	628.22767	244.0
[M]+	607.25245	261.1
[M]-	607.25355	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.26028

246.4

[M+Na]+

630.24222

250.5

[M-H]-

606.24572

255.3

[M+NH4]+

625.28682

246.2

[M+K]+

646.21616

250.9

[M+H-H2O]+

590.25026

231.7

[M+HCOO]-

652.25120

263.0

[M+CH3COO]-

666.26685

270.2

[M+Na-2H]-

628.22767

244.0

[M]+

607.25245

261.1

[M]-

607.25355

261.1

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

Benzoic acid, 3,4,5-trimethoxy-, 1-((methyl(phenylmethyl)amino)methyl)-2-(5,6,7-trimethoxy-1-oxo-2(1h)-phthalazinyl)ethyl ester, monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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