PubChemLite - 110406-56-9 (C31H34FN3O2)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)CCCN2CCCC(CC2)N3C(=O)C4=CC=CC=C4C(=N3)CC5=CC=C(C=C5)F

InChI

InChI=1S/C31H34FN3O2/c1-37-27-16-12-23(13-17-27)6-4-19-34-20-5-7-26(18-21-34)35-31(36)29-9-3-2-8-28(29)30(33-35)22-24-10-14-25(32)15-11-24/h2-3,8-17,26H,4-7,18-22H2,1H3

InChIKey

JTQWCTNUGCTBPG-UHFFFAOYSA-N

Compound name

4-[(4-fluorophenyl)methyl]-2-[1-[3-(4-methoxyphenyl)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]+	500.27080	229.8
[M+Na]+	522.25274	234.5
[M-H]-	498.25624	237.4
[M+NH4]+	517.29734	232.4
[M+K]+	538.22668	230.3
[M+H-H2O]+	482.26078	214.8
[M+HCOO]-	544.26172	240.8
[M+CH3COO]-	558.27737	234.5
[M+Na-2H]-	520.23819	227.6
[M]+	499.26297	225.1
[M]-	499.26407	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.27080

229.8

[M+Na]+

522.25274

234.5

[M-H]-

498.25624

237.4

[M+NH4]+

517.29734

232.4

[M+K]+

538.22668

230.3

[M+H-H2O]+

482.26078

214.8

[M+HCOO]-

544.26172

240.8

[M+CH3COO]-

558.27737

234.5

[M+Na-2H]-

520.23819

227.6

[M]+

499.26297

225.1

[M]-

499.26407

225.1

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

110406-56-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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