PubChemLite - Schembl4747933 (C24H22FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(CC3)CC4=CC=C(C=C4)F)C5=CC=CC=C5

InChI

InChI=1S/C24H22FN3O3/c1-26-14-19(16-5-3-2-4-6-16)28-18-11-12-27(13-15-7-9-17(25)10-8-15)23(30)20(18)22(29)21(28)24(26)31/h2-10,19,29H,11-14H2,1H3

InChIKey

MIPKTYFBHBWKIL-UHFFFAOYSA-N

Compound name

5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-13-phenyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-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]+	420.17180	204.7
[M+Na]+	442.15374	213.3
[M-H]-	418.15724	209.7
[M+NH4]+	437.19834	213.6
[M+K]+	458.12768	205.0
[M+H-H2O]+	402.16178	192.4
[M+HCOO]-	464.16272	215.1
[M+CH3COO]-	478.17837	212.0
[M+Na-2H]-	440.13919	201.4
[M]+	419.16397	201.6
[M]-	419.16507	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.17180

204.7

[M+Na]+

442.15374

213.3

[M-H]-

418.15724

209.7

[M+NH4]+

437.19834

213.6

[M+K]+

458.12768

205.0

[M+H-H2O]+

402.16178

192.4

[M+HCOO]-

464.16272

215.1

[M+CH3COO]-

478.17837

212.0

[M+Na-2H]-

440.13919

201.4

[M]+

419.16397

201.6

[M]-

419.16507

201.6

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

Schembl4747933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe