PubChemLite - 1(2h)-phthalazinone, 4-((4-fluorophenyl)methyl)-2-(1-(3-(3,4,5-trimethoxyphenyl)propyl)-4-piperidinyl)-, hydrochloride, hydrate (1:1:1) (C32H36FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CCCN2CCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C32H36FN3O4/c1-38-29-20-23(21-30(39-2)31(29)40-3)7-6-16-35-17-14-25(15-18-35)36-32(37)27-9-5-4-8-26(27)28(34-36)19-22-10-12-24(33)13-11-22/h4-5,8-13,20-21,25H,6-7,14-19H2,1-3H3

InChIKey

FXMDBKHTNWJRAT-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[3-(3,4,5-trimethoxyphenyl)propyl]piperidin-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]+	546.27628	241.9
[M+Na]+	568.25822	247.2
[M-H]-	544.26172	248.6
[M+NH4]+	563.30282	242.5
[M+K]+	584.23216	239.5
[M+H-H2O]+	528.26626	224.7
[M+HCOO]-	590.26720	252.3
[M+CH3COO]-	604.28285	246.0
[M+Na-2H]-	566.24367	238.1
[M]+	545.26845	243.3
[M]-	545.26955	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.27628

241.9

[M+Na]+

568.25822

247.2

[M-H]-

544.26172

248.6

[M+NH4]+

563.30282

242.5

[M+K]+

584.23216

239.5

[M+H-H2O]+

528.26626

224.7

[M+HCOO]-

590.26720

252.3

[M+CH3COO]-

604.28285

246.0

[M+Na-2H]-

566.24367

238.1

[M]+

545.26845

243.3

[M]-

545.26955

243.3

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

1(2h)-phthalazinone, 4-((4-fluorophenyl)methyl)-2-(1-(3-(3,4,5-trimethoxyphenyl)propyl)-4-piperidinyl)-, hydrochloride, hydrate (1:1:1)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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