PubChemLite - Chembl494250 (C35H29F2N3O2)

Structural Information

Molecular Formula

SMILES

CN1C/C(=C\C2=CC(=CC=C2)F)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC(=CC=C7)F

InChI

InChI=1S/C35H29F2N3O2/c1-40-20-25(17-22-9-7-13-26(36)18-22)32(41)34(21-40)30(24-12-8-14-27(37)19-24)31(23-10-3-2-4-11-23)39-35(34)28-15-5-6-16-29(28)38-33(35)42/h2-19,30-31,39H,20-21H2,1H3,(H,38,42)/b25-17+/t30-,31-,34-,35-/m0/s1

InChIKey

FHOODUZEJUFTHA-WXFBFYHLSA-N

Compound name

None

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]+	562.23008	241.8
[M+Na]+	584.21202	249.6
[M-H]-	560.21552	250.7
[M+NH4]+	579.25662	248.7
[M+K]+	600.18596	237.0
[M+H-H2O]+	544.22006	225.7
[M+HCOO]-	606.22100	248.0
[M+CH3COO]-	620.23665	245.7
[M+Na-2H]-	582.19747	232.9
[M]+	561.22225	231.6
[M]-	561.22335	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.23008

241.8

[M+Na]+

584.21202

249.6

[M-H]-

560.21552

250.7

[M+NH4]+

579.25662

248.7

[M+K]+

600.18596

237.0

[M+H-H2O]+

544.22006

225.7

[M+HCOO]-

606.22100

248.0

[M+CH3COO]-

620.23665

245.7

[M+Na-2H]-

582.19747

232.9

[M]+

561.22225

231.6

[M]-

561.22335

231.6

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

Chembl494250

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe