PubChemLite - Schembl3537520 (C29H32FN3O4)

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)OCCCN5CCCCC5

InChI

InChI=1S/C29H32FN3O4/c1-18-26(19(2)37-32-18)22-17-25-23(16-24(22)35-15-7-14-33-12-5-4-6-13-33)27(29(34)31-3)28(36-25)20-8-10-21(30)11-9-20/h8-11,16-17H,4-7,12-15H2,1-3H3,(H,31,34)

InChIKey

JNYUUTBFOLSPBI-UHFFFAOYSA-N

Compound name

6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-N-methyl-5-(3-piperidin-1-ylpropoxy)-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]+	506.24495	225.9
[M+Na]+	528.22689	232.3
[M-H]-	504.23039	237.5
[M+NH4]+	523.27149	231.1
[M+K]+	544.20083	228.2
[M+H-H2O]+	488.23493	214.7
[M+HCOO]-	550.23587	241.1
[M+CH3COO]-	564.25152	233.4
[M+Na-2H]-	526.21234	220.3
[M]+	505.23712	229.8
[M]-	505.23822	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.24495

225.9

[M+Na]+

528.22689

232.3

[M-H]-

504.23039

237.5

[M+NH4]+

523.27149

231.1

[M+K]+

544.20083

228.2

[M+H-H2O]+

488.23493

214.7

[M+HCOO]-

550.23587

241.1

[M+CH3COO]-

564.25152

233.4

[M+Na-2H]-

526.21234

220.3

[M]+

505.23712

229.8

[M]-

505.23822

229.8

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

Schembl3537520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe