PubChemLite - 263842-68-8 (C35H41NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=CC=C2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=C(C=C4)O)C5CCCC5)O

InChI

InChI=1S/C35H41NO6S2/c1-23-20-31(28(34(2,3)4)21-29(23)36-44(40,41)27-12-6-5-7-13-27)43-32-30(38)22-35(42-33(32)39,25-10-8-9-11-25)19-18-24-14-16-26(37)17-15-24/h5-7,12-17,20-21,25,36-38H,8-11,18-19,22H2,1-4H3

InChIKey

VPJCWKONLYRNCV-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[2-cyclopentyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxo-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]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]+	636.24483	248.0
[M+Na]+	658.22677	250.3
[M-H]-	634.23027	259.2
[M+NH4]+	653.27137	250.1
[M+K]+	674.20071	245.3
[M+H-H2O]+	618.23481	239.8
[M+HCOO]-	680.23575	250.7
[M+CH3COO]-	694.25140	259.9
[M+Na-2H]-	656.21222	247.2
[M]+	635.23700	249.9
[M]-	635.23810	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.24483

248.0

[M+Na]+

658.22677

250.3

[M-H]-

634.23027

259.2

[M+NH4]+

653.27137

250.1

[M+K]+

674.20071

245.3

[M+H-H2O]+

618.23481

239.8

[M+HCOO]-

680.23575

250.7

[M+CH3COO]-

694.25140

259.9

[M+Na-2H]-

656.21222

247.2

[M]+

635.23700

249.9

[M]-

635.23810

249.9

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

263842-68-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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