PubChemLite - 263842-54-2 (C33H38FNO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=C(C=C2)F)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C(C)C)O

InChI

InChI=1S/C33H38FNO6S2/c1-20(2)33(16-15-22-7-11-24(36)12-8-22)19-28(37)30(31(38)41-33)42-29-17-21(3)27(18-26(29)32(4,5)6)35-43(39,40)25-13-9-23(34)10-14-25/h7-14,17-18,20,35-37H,15-16,19H2,1-6H3

InChIKey

FLDYLWGKIHGNHM-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]-4-fluorobenzenesulfonamide

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]+	628.21974	244.3
[M+Na]+	650.20168	247.7
[M-H]-	626.20518	251.4
[M+NH4]+	645.24628	245.0
[M+K]+	666.17562	242.7
[M+H-H2O]+	610.20972	233.8
[M+HCOO]-	672.21066	245.4
[M+CH3COO]-	686.22631	262.2
[M+Na-2H]-	648.18713	243.7
[M]+	627.21191	248.1
[M]-	627.21301	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.21974

244.3

[M+Na]+

650.20168

247.7

[M-H]-

626.20518

251.4

[M+NH4]+

645.24628

245.0

[M+K]+

666.17562

242.7

[M+H-H2O]+

610.20972

233.8

[M+HCOO]-

672.21066

245.4

[M+CH3COO]-

686.22631

262.2

[M+Na-2H]-

648.18713

243.7

[M]+

627.21191

248.1

[M]-

627.21301

248.1

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

263842-54-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe