PubChemLite - 110406-58-1 (C30H31F2N3O)

Structural Information

Molecular Formula

SMILES

C1CC(CCN(C1)CCCC2=CC(=CC=C2)F)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C30H31F2N3O/c31-24-14-12-23(13-15-24)21-29-27-10-1-2-11-28(27)30(36)35(33-29)26-9-5-18-34(19-16-26)17-4-7-22-6-3-8-25(32)20-22/h1-3,6,8,10-15,20,26H,4-5,7,9,16-19,21H2

InChIKey

IHDLRLULXPGGKE-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[3-(3-fluorophenyl)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]+	488.25081	224.8
[M+Na]+	510.23275	230.3
[M-H]-	486.23625	231.2
[M+NH4]+	505.27735	227.9
[M+K]+	526.20669	224.8
[M+H-H2O]+	470.24079	209.2
[M+HCOO]-	532.24173	235.1
[M+CH3COO]-	546.25738	229.5
[M+Na-2H]-	508.21820	222.5
[M]+	487.24298	217.7
[M]-	487.24408	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.25081

224.8

[M+Na]+

510.23275

230.3

[M-H]-

486.23625

231.2

[M+NH4]+

505.27735

227.9

[M+K]+

526.20669

224.8

[M+H-H2O]+

470.24079

209.2

[M+HCOO]-

532.24173

235.1

[M+CH3COO]-

546.25738

229.5

[M+Na-2H]-

508.21820

222.5

[M]+

487.24298

217.7

[M]-

487.24408

217.7

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

110406-58-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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