38952-87-3 (C29H38N4O9)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)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/C29H38N4O9/c1-31-8-10-32(11-9-31)16-19(42-29(35)18-12-22(36-2)26(40-6)23(13-18)37-3)17-33-28(34)20-14-24(38-4)27(41-7)25(39-5)21(20)15-30-33/h12-15,19H,8-11,16-17H2,1-7H3

InChIKey

MDQYTPHTVWKTHA-UHFFFAOYSA-N

Compound name

[1-(4-methylpiperazin-1-yl)-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]+	587.271126	240.8
[M+Na]+	609.253068	245.1
[M-H]-	585.256574	245.5
[M+NH4]+	604.297673	238.7
[M+K]+	625.227008	244.0
[M+H-H2O]+	569.261110	226.4
[M+HCOO]-	631.262051	250.0
[M+CH3COO]-	645.277701	261.6
[M+Na-2H]-	607.238516	236.5
[M]+	586.26330142	251.3
[M]-	586.26439858	251.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.271126

240.8

[M+Na]+

609.253068

245.1

[M-H]-

585.256574

245.5

[M+NH4]+

604.297673

238.7

[M+K]+

625.227008

244.0

[M+H-H2O]+

569.261110

226.4

[M+HCOO]-

631.262051

250.0

[M+CH3COO]-

645.277701

261.6

[M+Na-2H]-

607.238516

236.5

[M]+

586.26330142

251.3

[M]-

586.26439858

251.3

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

38952-87-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe