PubChemLite - 110406-71-8 (C29H34FN3O)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CN2C3CCC2CC(C3)N4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)F

InChI

InChI=1S/C29H34FN3O/c30-22-12-10-20(11-13-22)16-28-26-8-4-5-9-27(26)29(34)33(31-28)25-17-23-14-15-24(18-25)32(23)19-21-6-2-1-3-7-21/h4-5,8-13,21,23-25H,1-3,6-7,14-19H2

InChIKey

FNRXBFVKUCEWKJ-UHFFFAOYSA-N

Compound name

2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]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]+	460.27588	216.7
[M+Na]+	482.25782	220.0
[M-H]-	458.26132	221.9
[M+NH4]+	477.30242	223.9
[M+K]+	498.23176	210.4
[M+H-H2O]+	442.26586	201.4
[M+HCOO]-	504.26680	222.9
[M+CH3COO]-	518.28245	221.0
[M+Na-2H]-	480.24327	211.8
[M]+	459.26805	208.4
[M]-	459.26915	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.27588

216.7

[M+Na]+

482.25782

220.0

[M-H]-

458.26132

221.9

[M+NH4]+

477.30242

223.9

[M+K]+

498.23176

210.4

[M+H-H2O]+

442.26586

201.4

[M+HCOO]-

504.26680

222.9

[M+CH3COO]-

518.28245

221.0

[M+Na-2H]-

480.24327

211.8

[M]+

459.26805

208.4

[M]-

459.26915

208.4

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

110406-71-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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