PubChemLite - 38952-84-0 (C28H35N3O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCCC2)CN3C(=O)C4=CC(=C(C(=C4C=N3)OC)OC)OC

InChI

InChI=1S/C28H35N3O9/c1-34-21-11-17(12-22(35-2)25(21)38-5)28(33)40-18(15-30-9-7-8-10-30)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

ZTQXKKKQOZSLHZ-UHFFFAOYSA-N

Compound name

[1-pyrrolidin-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]+	558.24458	230.4
[M+Na]+	580.22652	235.2
[M-H]-	556.23002	237.2
[M+NH4]+	575.27112	232.8
[M+K]+	596.20046	234.5
[M+H-H2O]+	540.23456	218.3
[M+HCOO]-	602.23550	244.0
[M+CH3COO]-	616.25115	253.9
[M+Na-2H]-	578.21197	225.5
[M]+	557.23675	242.3
[M]-	557.23785	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.24458

230.4

[M+Na]+

580.22652

235.2

[M-H]-

556.23002

237.2

[M+NH4]+

575.27112

232.8

[M+K]+

596.20046

234.5

[M+H-H2O]+

540.23456

218.3

[M+HCOO]-

602.23550

244.0

[M+CH3COO]-

616.25115

253.9

[M+Na-2H]-

578.21197

225.5

[M]+

557.23675

242.3

[M]-

557.23785

242.3

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

38952-84-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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