PubChemLite - Schembl2845113 (C27H24FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)COC2=C(C=C3C(=C2)C(=C(O3)C4=CC=C(C=C4)F)C(=O)NC)C5=C(ON=C5C)C

InChI

InChI=1S/C27H24FN3O5/c1-13-21(15(3)35-30-13)12-33-22-10-20-23(11-19(22)24-14(2)31-36-16(24)4)34-26(25(20)27(32)29-5)17-6-8-18(28)9-7-17/h6-11H,12H2,1-5H3,(H,29,32)

InChIKey

SUBQOHAYAHSTIW-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

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]+	490.17728	219.5
[M+Na]+	512.15922	232.0
[M-H]-	488.16272	235.2
[M+NH4]+	507.20382	227.1
[M+K]+	528.13316	230.1
[M+H-H2O]+	472.16726	211.9
[M+HCOO]-	534.16820	241.0
[M+CH3COO]-	548.18385	230.8
[M+Na-2H]-	510.14467	214.8
[M]+	489.16945	232.4
[M]-	489.17055	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.17728

219.5

[M+Na]+

512.15922

232.0

[M-H]-

488.16272

235.2

[M+NH4]+

507.20382

227.1

[M+K]+

528.13316

230.1

[M+H-H2O]+

472.16726

211.9

[M+HCOO]-

534.16820

241.0

[M+CH3COO]-

548.18385

230.8

[M+Na-2H]-

510.14467

214.8

[M]+

489.16945

232.4

[M]-

489.17055

232.4

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

Schembl2845113

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe