PubChemLite - 38952-85-1 (C29H37N3O9)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCCCC2)CN3C(=O)C4=CC(=C(C(=C4C=N3)OC)OC)OC

InChI

InChI=1S/C29H37N3O9/c1-35-22-12-18(13-23(36-2)26(22)39-5)29(34)41-19(16-31-10-8-7-9-11-31)17-32-28(33)20-14-24(37-3)27(40-6)25(38-4)21(20)15-30-32/h12-15,19H,7-11,16-17H2,1-6H3

InChIKey

IHNSARNLCHJWGI-UHFFFAOYSA-N

Compound name

[1-piperidin-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]+	572.26028	236.0
[M+Na]+	594.24222	239.6
[M-H]-	570.24572	241.6
[M+NH4]+	589.28682	235.6
[M+K]+	610.21616	238.8
[M+H-H2O]+	554.25026	221.9
[M+HCOO]-	616.25120	246.7
[M+CH3COO]-	630.26685	257.7
[M+Na-2H]-	592.22767	232.3
[M]+	571.25245	245.8
[M]-	571.25355	245.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.26028

236.0

[M+Na]+

594.24222

239.6

[M-H]-

570.24572

241.6

[M+NH4]+

589.28682

235.6

[M+K]+

610.21616

238.8

[M+H-H2O]+

554.25026

221.9

[M+HCOO]-

616.25120

246.7

[M+CH3COO]-

630.26685

257.7

[M+Na-2H]-

592.22767

232.3

[M]+

571.25245

245.8

[M]-

571.25355

245.8

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

38952-85-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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