PubChemLite - 207736-13-8 (C31H35NO6S2)

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)(C)CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C31H35NO6S2/c1-20-17-27(24(30(2,3)4)18-25(20)32-40(36,37)23-9-7-6-8-10-23)39-28-26(34)19-31(5,38-29(28)35)16-15-21-11-13-22(33)14-12-21/h6-14,17-18,32-34H,15-16,19H2,1-5H3

InChIKey

AXEPDSPSPBFLDU-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]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]+	582.19783	235.6
[M+Na]+	604.17977	239.8
[M-H]-	580.18327	244.4
[M+NH4]+	599.22437	238.3
[M+K]+	620.15371	234.6
[M+H-H2O]+	564.18781	226.1
[M+HCOO]-	626.18875	239.7
[M+CH3COO]-	640.20440	252.1
[M+Na-2H]-	602.16522	237.5
[M]+	581.19000	239.9
[M]-	581.19110	239.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.19783

235.6

[M+Na]+

604.17977

239.8

[M-H]-

580.18327

244.4

[M+NH4]+

599.22437

238.3

[M+K]+

620.15371

234.6

[M+H-H2O]+

564.18781

226.1

[M+HCOO]-

626.18875

239.7

[M+CH3COO]-

640.20440

252.1

[M+Na-2H]-

602.16522

237.5

[M]+

581.19000

239.9

[M]-

581.19110

239.9

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

207736-13-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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