PubChemLite - Schembl2841372 (C23H25FN2O6S)

Structural Information

Molecular Formula

SMILES

CC(C)OC1=C(C=C2C(=C1)C(=C(O2)C3=CC=C(C=C3)F)C(=O)NC)S(=O)(=O)N4CCC(C4)O

InChI

InChI=1S/C23H25FN2O6S/c1-13(2)31-19-10-17-18(11-20(19)33(29,30)26-9-8-16(27)12-26)32-22(21(17)23(28)25-3)14-4-6-15(24)7-5-14/h4-7,10-11,13,16,27H,8-9,12H2,1-3H3,(H,25,28)

InChIKey

RADKAYWKWGITON-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-(3-hydroxypyrrolidin-1-yl)sulfonyl-N-methyl-5-propan-2-yloxy-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]+	477.14900	210.4
[M+Na]+	499.13094	217.8
[M-H]-	475.13444	219.3
[M+NH4]+	494.17554	219.9
[M+K]+	515.10488	215.1
[M+H-H2O]+	459.13898	203.6
[M+HCOO]-	521.13992	222.5
[M+CH3COO]-	535.15557	234.1
[M+Na-2H]-	497.11639	207.4
[M]+	476.14117	216.5
[M]-	476.14227	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.14900

210.4

[M+Na]+

499.13094

217.8

[M-H]-

475.13444

219.3

[M+NH4]+

494.17554

219.9

[M+K]+

515.10488

215.1

[M+H-H2O]+

459.13898

203.6

[M+HCOO]-

521.13992

222.5

[M+CH3COO]-

535.15557

234.1

[M+Na-2H]-

497.11639

207.4

[M]+

476.14117

216.5

[M]-

476.14227

216.5

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

Schembl2841372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe