PubChemLite - Schembl4744811 (C25H22FN3O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC=C(C=C4)F)O)CC5=CC=CC=C5

InChI

InChI=1S/C25H22FN3O3/c1-27-15-18(13-16-5-3-2-4-6-16)21-20(24(27)31)23(30)22-25(32)28(11-12-29(21)22)14-17-7-9-19(26)10-8-17/h2-10,15,30H,11-14H2,1H3

InChIKey

SJRBJCLVBBRQKY-UHFFFAOYSA-N

Compound name

3-benzyl-11-[(4-fluorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

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]+	432.17180	207.4
[M+Na]+	454.15374	218.4
[M-H]-	430.15724	213.5
[M+NH4]+	449.19834	216.1
[M+K]+	470.12768	209.5
[M+H-H2O]+	414.16178	194.9
[M+HCOO]-	476.16272	221.6
[M+CH3COO]-	490.17837	215.8
[M+Na-2H]-	452.13919	206.5
[M]+	431.16397	208.7
[M]-	431.16507	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.17180

207.4

[M+Na]+

454.15374

218.4

[M-H]-

430.15724

213.5

[M+NH4]+

449.19834

216.1

[M+K]+

470.12768

209.5

[M+H-H2O]+

414.16178

194.9

[M+HCOO]-

476.16272

221.6

[M+CH3COO]-

490.17837

215.8

[M+Na-2H]-

452.13919

206.5

[M]+

431.16397

208.7

[M]-

431.16507

208.7

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

Schembl4744811

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe