PubChemLite - 38952-83-9 (C31H41N3O9)

Structural Information

Molecular Formula

SMILES

CN(CC(CN1C(=O)C2=CC(=C(C(=C2C=N1)OC)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC)C4CCCCC4

InChI

InChI=1S/C31H41N3O9/c1-33(20-11-9-8-10-12-20)17-21(43-31(36)19-13-24(37-2)28(41-6)25(14-19)38-3)18-34-30(35)22-15-26(39-4)29(42-7)27(40-5)23(22)16-32-34/h13-16,20-21H,8-12,17-18H2,1-7H3

InChIKey

GVDGXVFAENGPGZ-UHFFFAOYSA-N

Compound name

[1-[cyclohexyl(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]+	600.29158	242.3
[M+Na]+	622.27352	244.2
[M-H]-	598.27702	250.1
[M+NH4]+	617.31812	242.4
[M+K]+	638.24746	245.2
[M+H-H2O]+	582.28156	228.4
[M+HCOO]-	644.28250	255.3
[M+CH3COO]-	658.29815	268.9
[M+Na-2H]-	620.25897	238.0
[M]+	599.28375	252.9
[M]-	599.28485	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.29158

242.3

[M+Na]+

622.27352

244.2

[M-H]-

598.27702

250.1

[M+NH4]+

617.31812

242.4

[M+K]+

638.24746

245.2

[M+H-H2O]+

582.28156

228.4

[M+HCOO]-

644.28250

255.3

[M+CH3COO]-

658.29815

268.9

[M+Na-2H]-

620.25897

238.0

[M]+

599.28375

252.9

[M]-

599.28485

252.9

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

38952-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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