PubChemLite - 110406-54-7 (C30H32FN3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C30H32FN3O2/c1-36-26-14-10-22(11-15-26)16-19-33-18-4-5-25(17-20-33)34-30(35)28-7-3-2-6-27(28)29(32-34)21-23-8-12-24(31)13-9-23/h2-3,6-15,25H,4-5,16-21H2,1H3

InChIKey

VNSPMLXBAVYGGU-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[2-(4-methoxyphenyl)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]+	486.25514	225.8
[M+Na]+	508.23708	230.9
[M-H]-	484.24058	233.6
[M+NH4]+	503.28168	228.9
[M+K]+	524.21102	226.9
[M+H-H2O]+	468.24512	211.0
[M+HCOO]-	530.24606	237.2
[M+CH3COO]-	544.26171	230.9
[M+Na-2H]-	506.22253	224.1
[M]+	485.24731	220.8
[M]-	485.24841	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.25514

225.8

[M+Na]+

508.23708

230.9

[M-H]-

484.24058

233.6

[M+NH4]+

503.28168

228.9

[M+K]+

524.21102

226.9

[M+H-H2O]+

468.24512

211.0

[M+HCOO]-

530.24606

237.2

[M+CH3COO]-

544.26171

230.9

[M+Na-2H]-

506.22253

224.1

[M]+

485.24731

220.8

[M]-

485.24841

220.8

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

110406-54-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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