PubChemLite - 110406-73-0 (C31H36FN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(=O)CCN2C3CCC2CC(C3)N4C(=O)C5=CC=CC=C5C(=N4)CC6=CC=C(C=C6)F

InChI

InChI=1S/C31H36FN3O2/c32-23-12-10-21(11-13-23)18-29-27-8-4-5-9-28(27)31(37)35(33-29)26-19-24-14-15-25(20-26)34(24)17-16-30(36)22-6-2-1-3-7-22/h4-5,8-13,22,24-26H,1-3,6-7,14-20H2

InChIKey

FCEYFHBHQAOJRA-UHFFFAOYSA-N

Compound name

2-[8-(3-cyclohexyl-3-oxopropyl)-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]+	502.28642	226.4
[M+Na]+	524.26836	228.3
[M-H]-	500.27186	231.2
[M+NH4]+	519.31296	231.4
[M+K]+	540.24230	219.2
[M+H-H2O]+	484.27640	211.1
[M+HCOO]-	546.27734	231.1
[M+CH3COO]-	560.29299	229.6
[M+Na-2H]-	522.25381	219.8
[M]+	501.27859	218.8
[M]-	501.27969	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.28642

226.4

[M+Na]+

524.26836

228.3

[M-H]-

500.27186

231.2

[M+NH4]+

519.31296

231.4

[M+K]+

540.24230

219.2

[M+H-H2O]+

484.27640

211.1

[M+HCOO]-

546.27734

231.1

[M+CH3COO]-

560.29299

229.6

[M+Na-2H]-

522.25381

219.8

[M]+

501.27859

218.8

[M]-

501.27969

218.8

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

110406-73-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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