PubChemLite - Schembl2836697 (C24H27FN2O5)

Structural Information

Molecular Formula

SMILES

CC(C)(COC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)N4CCOCC4)O

InChI

InChI=1S/C24H27FN2O5/c1-24(2,29)14-31-20-12-17-19(13-18(20)27-8-10-30-11-9-27)32-22(21(17)23(28)26-3)15-4-6-16(25)7-5-15/h4-7,12-13,29H,8-11,14H2,1-3H3,(H,26,28)

InChIKey

CEZLVPZAHQNBRX-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-(2-hydroxy-2-methylpropoxy)-N-methyl-6-morpholin-4-yl-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]+	443.19768	206.8
[M+Na]+	465.17962	212.6
[M-H]-	441.18312	214.9
[M+NH4]+	460.22422	213.5
[M+K]+	481.15356	210.4
[M+H-H2O]+	425.18766	196.9
[M+HCOO]-	487.18860	220.2
[M+CH3COO]-	501.20425	231.3
[M+Na-2H]-	463.16507	207.6
[M]+	442.18985	208.8
[M]-	442.19095	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.19768

206.8

[M+Na]+

465.17962

212.6

[M-H]-

441.18312

214.9

[M+NH4]+

460.22422

213.5

[M+K]+

481.15356

210.4

[M+H-H2O]+

425.18766

196.9

[M+HCOO]-

487.18860

220.2

[M+CH3COO]-

501.20425

231.3

[M+Na-2H]-

463.16507

207.6

[M]+

442.18985

208.8

[M]-

442.19095

208.8

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

Schembl2836697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe