PubChemLite - 263842-67-7 (C33H37NO6S2)

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)C5CC5)O

InChI

InChI=1S/C33H37NO6S2/c1-21-18-29(26(32(2,3)4)19-27(21)34-42(38,39)25-8-6-5-7-9-25)41-30-28(36)20-33(23-12-13-23,40-31(30)37)17-16-22-10-14-24(35)15-11-22/h5-11,14-15,18-19,23,34-36H,12-13,16-17,20H2,1-4H3

InChIKey

DMHLKSLFHRVJHJ-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[2-cyclopropyl-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]+	608.21352	225.0
[M+Na]+	630.19546	229.1
[M-H]-	606.19896	235.9
[M+NH4]+	625.24006	222.4
[M+K]+	646.16940	224.9
[M+H-H2O]+	590.20350	216.8
[M+HCOO]-	652.20444	229.4
[M+CH3COO]-	666.22009	256.2
[M+Na-2H]-	628.18091	227.6
[M]+	607.20569	231.2
[M]-	607.20679	231.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.21352

225.0

[M+Na]+

630.19546

229.1

[M-H]-

606.19896

235.9

[M+NH4]+

625.24006

222.4

[M+K]+

646.16940

224.9

[M+H-H2O]+

590.20350

216.8

[M+HCOO]-

652.20444

229.4

[M+CH3COO]-

666.22009

256.2

[M+Na-2H]-

628.18091

227.6

[M]+

607.20569

231.2

[M]-

607.20679

231.2

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

263842-67-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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