PubChemLite - Schembl2842693 (C25H23FN2O5)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=C(OC2=CC(=C(C=C21)OC)C3=C(ON=C3COC)C4CC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C25H23FN2O5/c1-27-25(29)22-17-10-19(31-3)16(21-18(12-30-2)28-33-24(21)14-4-5-14)11-20(17)32-23(22)13-6-8-15(26)9-7-13/h6-11,14H,4-5,12H2,1-3H3,(H,27,29)

InChIKey

WSNLTDYHZIEFPC-UHFFFAOYSA-N

Compound name

6-[5-cyclopropyl-3-(methoxymethyl)-1,2-oxazol-4-yl]-2-(4-fluorophenyl)-5-methoxy-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]+	451.16638	200.5
[M+Na]+	473.14832	211.9
[M-H]-	449.15182	214.9
[M+NH4]+	468.19292	205.7
[M+K]+	489.12226	208.2
[M+H-H2O]+	433.15636	192.5
[M+HCOO]-	495.15730	221.6
[M+CH3COO]-	509.17295	211.3
[M+Na-2H]-	471.13377	199.4
[M]+	450.15855	211.9
[M]-	450.15965	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.16638

200.5

[M+Na]+

473.14832

211.9

[M-H]-

449.15182

214.9

[M+NH4]+

468.19292

205.7

[M+K]+

489.12226

208.2

[M+H-H2O]+

433.15636

192.5

[M+HCOO]-

495.15730

221.6

[M+CH3COO]-

509.17295

211.3

[M+Na-2H]-

471.13377

199.4

[M]+

450.15855

211.9

[M]-

450.15965

211.9

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

Schembl2842693

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe