PubChemLite - Schembl2835175 (C24H24FN3O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24FN3O6S/c1-13-18(14(2)34-27-13)12-28(35(5,30)31)19-11-20-17(10-21(19)32-4)22(24(29)26-3)23(33-20)15-6-8-16(25)9-7-15/h6-11H,12H2,1-5H3,(H,26,29)

InChIKey

DNQBRPPNCVFLAU-UHFFFAOYSA-N

Compound name

6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylsulfonylamino]-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]+	502.14428	221.0
[M+Na]+	524.12622	230.9
[M-H]-	500.12972	234.2
[M+NH4]+	519.17082	229.6
[M+K]+	540.10016	230.1
[M+H-H2O]+	484.13426	213.4
[M+HCOO]-	546.13520	238.5
[M+CH3COO]-	560.15085	247.3
[M+Na-2H]-	522.11167	220.1
[M]+	501.13645	233.6
[M]-	501.13755	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.14428

221.0

[M+Na]+

524.12622

230.9

[M-H]-

500.12972

234.2

[M+NH4]+

519.17082

229.6

[M+K]+

540.10016

230.1

[M+H-H2O]+

484.13426

213.4

[M+HCOO]-

546.13520

238.5

[M+CH3COO]-

560.15085

247.3

[M+Na-2H]-

522.11167

220.1

[M]+

501.13645

233.6

[M]-

501.13755

233.6

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

Schembl2835175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe