PubChemLite - Schembl2840398 (C24H23FN2O5)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)OC(=C3C(=O)NC)C4=CC=C(C=C4)F)OCCCO

InChI

InChI=1S/C24H23FN2O5/c1-13-21(14(2)32-27-13)17-12-20-18(11-19(17)30-10-4-9-28)22(24(29)26-3)23(31-20)15-5-7-16(25)8-6-15/h5-8,11-12,28H,4,9-10H2,1-3H3,(H,26,29)

InChIKey

YTRVAVYKXKUOLV-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-5-(3-hydroxypropoxy)-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]+	439.16638	206.1
[M+Na]+	461.14832	216.0
[M-H]-	437.15182	216.4
[M+NH4]+	456.19292	215.7
[M+K]+	477.12226	213.0
[M+H-H2O]+	421.15636	197.5
[M+HCOO]-	483.15730	226.3
[M+CH3COO]-	497.17295	231.9
[M+Na-2H]-	459.13377	204.3
[M]+	438.15855	214.6
[M]-	438.15965	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16638

206.1

[M+Na]+

461.14832

216.0

[M-H]-

437.15182

216.4

[M+NH4]+

456.19292

215.7

[M+K]+

477.12226

213.0

[M+H-H2O]+

421.15636

197.5

[M+HCOO]-

483.15730

226.3

[M+CH3COO]-

497.17295

231.9

[M+Na-2H]-

459.13377

204.3

[M]+

438.15855

214.6

[M]-

438.15965

214.6

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

Schembl2840398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe