PubChemLite - 110406-55-8 (C32H36FN3O4)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CCN2CCCC(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)14-17-35-16-6-7-25(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

YZJAXQWTCYOMSR-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[2-(3,4,5-trimethoxyphenyl)ethyl]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]+	546.27628	240.7
[M+Na]+	568.25822	245.9
[M-H]-	544.26172	248.9
[M+NH4]+	563.30282	241.8
[M+K]+	584.23216	243.9
[M+H-H2O]+	528.26626	225.3
[M+HCOO]-	590.26720	251.5
[M+CH3COO]-	604.28285	245.1
[M+Na-2H]-	566.24367	236.9
[M]+	545.26845	239.6
[M]-	545.26955	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.27628

240.7

[M+Na]+

568.25822

245.9

[M-H]-

544.26172

248.9

[M+NH4]+

563.30282

241.8

[M+K]+

584.23216

243.9

[M+H-H2O]+

528.26626

225.3

[M+HCOO]-

590.26720

251.5

[M+CH3COO]-

604.28285

245.1

[M+Na-2H]-

566.24367

236.9

[M]+

545.26845

239.6

[M]-

545.26955

239.6

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

110406-55-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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