PubChemLite - 110406-50-3 (C32H36ClN3O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)Cl)OC

InChI

InChI=1S/C32H36ClN3O3/c1-38-30-16-13-23(22-31(30)39-2)7-5-18-35-19-6-8-26(17-20-35)36-32(37)28-10-4-3-9-27(28)29(34-36)21-24-11-14-25(33)15-12-24/h3-4,9-16,22,26H,5-8,17-21H2,1-2H3

InChIKey

JCBMHDIUMPGPBE-UHFFFAOYSA-N

Compound name

4-[(4-chlorophenyl)methyl]-2-[1-[3-(3,4-dimethoxyphenyl)propyl]azepan-4-yl]phthalazin-1-one

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]+	546.25178	240.1
[M+Na]+	568.23372	246.2
[M-H]-	544.23722	248.6
[M+NH4]+	563.27832	242.1
[M+K]+	584.20766	242.5
[M+H-H2O]+	528.24176	225.1
[M+HCOO]-	590.24270	247.7
[M+CH3COO]-	604.25835	244.7
[M+Na-2H]-	566.21917	237.1
[M]+	545.24395	240.4
[M]-	545.24505	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.25178

240.1

[M+Na]+

568.23372

246.2

[M-H]-

544.23722

248.6

[M+NH4]+

563.27832

242.1

[M+K]+

584.20766

242.5

[M+H-H2O]+

528.24176

225.1

[M+HCOO]-

590.24270

247.7

[M+CH3COO]-

604.25835

244.7

[M+Na-2H]-

566.21917

237.1

[M]+

545.24395

240.4

[M]-

545.24505

240.4

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

110406-50-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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