PubChemLite - Schembl2837443 (C24H27FN2O6S)

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(CC4)O

InChI

InChI=1S/C24H27FN2O6S/c1-14(2)32-20-12-18-19(13-21(20)34(30,31)27-10-8-17(28)9-11-27)33-23(22(18)24(29)26-3)15-4-6-16(25)7-5-15/h4-7,12-14,17,28H,8-11H2,1-3H3,(H,26,29)

InChIKey

YYKKVBRMVTWFBD-UHFFFAOYSA-N

Compound name

2-(4-fluorophenyl)-6-(4-hydroxypiperidin-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]+	491.16466	213.5
[M+Na]+	513.14660	219.6
[M-H]-	489.15010	221.1
[M+NH4]+	508.19120	220.2
[M+K]+	529.12054	216.5
[M+H-H2O]+	473.15464	204.8
[M+HCOO]-	535.15558	222.8
[M+CH3COO]-	549.17123	237.8
[M+Na-2H]-	511.13205	211.7
[M]+	490.15683	217.4
[M]-	490.15793	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.16466

213.5

[M+Na]+

513.14660

219.6

[M-H]-

489.15010

221.1

[M+NH4]+

508.19120

220.2

[M+K]+

529.12054

216.5

[M+H-H2O]+

473.15464

204.8

[M+HCOO]-

535.15558

222.8

[M+CH3COO]-

549.17123

237.8

[M+Na-2H]-

511.13205

211.7

[M]+

490.15683

217.4

[M]-

490.15793

217.4

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

Schembl2837443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe