Schembl2834548 (C25H29FN2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29FN2O5/c1-4-25(2,30)15-32-21-13-18-20(14-19(21)28-9-11-31-12-10-28)33-23(22(18)24(29)27-3)16-5-7-17(26)8-6-16/h5-8,13-14,30H,4,9-12,15H2,1-3H3,(H,27,29)

InChIKey

UUPIINGUPPFLGG-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-5-(2-hydroxy-2-methylbutoxy)-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]+	457.213326	211.3
[M+Na]+	479.195268	216.6
[M-H]-	455.198774	219.2
[M+NH4]+	474.239873	217.5
[M+K]+	495.169208	214.3
[M+H-H2O]+	439.203310	201.2
[M+HCOO]-	501.204251	224.4
[M+CH3COO]-	515.219901	234.2
[M+Na-2H]-	477.180716	211.6
[M]+	456.20550142	213.6
[M]-	456.20659858	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.213326

211.3

[M+Na]+

479.195268

216.6

[M-H]-

455.198774

219.2

[M+NH4]+

474.239873

217.5

[M+K]+

495.169208

214.3

[M+H-H2O]+

439.203310

201.2

[M+HCOO]-

501.204251

224.4

[M+CH3COO]-

515.219901

234.2

[M+Na-2H]-

477.180716

211.6

[M]+

456.20550142

213.6

[M]-

456.20659858

213.6

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

Schembl2834548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe