PubChemLite - Schembl4746332 (C25H24FN3O3)

Structural Information

Molecular Formula

SMILES

CN1CC(N2C3=C(C(=C2C1=O)O)C(=O)N(CC3)CC4=CC=C(C=C4)F)CC5=CC=CC=C5

InChI

InChI=1S/C25H24FN3O3/c1-27-15-19(13-16-5-3-2-4-6-16)29-20-11-12-28(14-17-7-9-18(26)10-8-17)24(31)21(20)23(30)22(29)25(27)32/h2-10,19,30H,11-15H2,1H3

InChIKey

FHEMZOXKFZLUFY-UHFFFAOYSA-N

Compound name

13-benzyl-5-[(4-fluorophenyl)methyl]-8-hydroxy-11-methyl-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]+	434.18746	209.0
[M+Na]+	456.16940	217.1
[M-H]-	432.17290	213.8
[M+NH4]+	451.21400	217.4
[M+K]+	472.14334	208.7
[M+H-H2O]+	416.17744	196.5
[M+HCOO]-	478.17838	219.1
[M+CH3COO]-	492.19403	215.9
[M+Na-2H]-	454.15485	205.2
[M]+	433.17963	206.2
[M]-	433.18073	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.18746

209.0

[M+Na]+

456.16940

217.1

[M-H]-

432.17290

213.8

[M+NH4]+

451.21400

217.4

[M+K]+

472.14334

208.7

[M+H-H2O]+

416.17744

196.5

[M+HCOO]-

478.17838

219.1

[M+CH3COO]-

492.19403

215.9

[M+Na-2H]-

454.15485

205.2

[M]+

433.17963

206.2

[M]-

433.18073

206.2

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

Schembl4746332

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe