PubChemLite - Schembl2836557 (C26H22FN3O5)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)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/C26H22FN3O5/c1-13-9-18(30-34-13)12-32-21-10-20-22(11-19(21)23-14(2)29-35-15(23)3)33-25(24(20)26(31)28-4)16-5-7-17(27)8-6-16/h5-11H,12H2,1-4H3,(H,28,31)

InChIKey

NUUPQVSXKISUSU-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]-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]+	476.16164	213.9
[M+Na]+	498.14358	226.0
[M-H]-	474.14708	229.4
[M+NH4]+	493.18818	221.8
[M+K]+	514.11752	224.3
[M+H-H2O]+	458.15162	206.2
[M+HCOO]-	520.15256	235.8
[M+CH3COO]-	534.16821	225.4
[M+Na-2H]-	496.12903	210.4
[M]+	475.15381	226.0
[M]-	475.15491	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.16164

213.9

[M+Na]+

498.14358

226.0

[M-H]-

474.14708

229.4

[M+NH4]+

493.18818

221.8

[M+K]+

514.11752

224.3

[M+H-H2O]+

458.15162

206.2

[M+HCOO]-

520.15256

235.8

[M+CH3COO]-

534.16821

225.4

[M+Na-2H]-

496.12903

210.4

[M]+

475.15381

226.0

[M]-

475.15491

226.0

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

Schembl2836557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe