PubChemLite - 263842-63-3 (C32H34F3NO6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H34F3NO6S2/c1-19-16-27(43-28-26(38)18-31(5,42-29(28)39)15-14-20-6-10-22(37)11-7-20)24(30(2,3)4)17-25(19)36-44(40,41)23-12-8-21(9-13-23)32(33,34)35/h6-13,16-17,36-38H,14-15,18H2,1-5H3

InChIKey

UKCGUPTYKROBGX-UHFFFAOYSA-N

Compound name

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

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]+	650.18528	246.9
[M+Na]+	672.16722	251.4
[M-H]-	648.17072	251.6
[M+NH4]+	667.21182	246.9
[M+K]+	688.14116	245.9
[M+H-H2O]+	632.17526	234.9
[M+HCOO]-	694.17620	246.0
[M+CH3COO]-	708.19185	263.3
[M+Na-2H]-	670.15267	248.2
[M]+	649.17745	248.4
[M]-	649.17855	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.18528

246.9

[M+Na]+

672.16722

251.4

[M-H]-

648.17072

251.6

[M+NH4]+

667.21182

246.9

[M+K]+

688.14116

245.9

[M+H-H2O]+

632.17526

234.9

[M+HCOO]-

694.17620

246.0

[M+CH3COO]-

708.19185

263.3

[M+Na-2H]-

670.15267

248.2

[M]+

649.17745

248.4

[M]-

649.17855

248.4

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

263842-63-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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