PubChemLite - 38952-71-5 (C28H35N3O10)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCOCC2)CN3C(=O)C4=CC(=C(C(=C4C=N3)OC)OC)OC

InChI

InChI=1S/C28H35N3O10/c1-34-21-11-17(12-22(35-2)25(21)38-5)28(33)41-18(15-30-7-9-40-10-8-30)16-31-27(32)19-13-23(36-3)26(39-6)24(37-4)20(19)14-29-31/h11-14,18H,7-10,15-16H2,1-6H3

InChIKey

XPLCLVVROGAOSV-UHFFFAOYSA-N

Compound name

[1-morpholin-4-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]+	574.23952	235.2
[M+Na]+	596.22146	239.2
[M-H]-	572.22496	241.7
[M+NH4]+	591.26606	233.4
[M+K]+	612.19540	240.3
[M+H-H2O]+	556.22950	221.0
[M+HCOO]-	618.23044	245.5
[M+CH3COO]-	632.24609	257.7
[M+Na-2H]-	594.20691	232.5
[M]+	573.23169	246.7
[M]-	573.23279	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.23952

235.2

[M+Na]+

596.22146

239.2

[M-H]-

572.22496

241.7

[M+NH4]+

591.26606

233.4

[M+K]+

612.19540

240.3

[M+H-H2O]+

556.22950

221.0

[M+HCOO]-

618.23044

245.5

[M+CH3COO]-

632.24609

257.7

[M+Na-2H]-

594.20691

232.5

[M]+

573.23169

246.7

[M]-

573.23279

246.7

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

38952-71-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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