PubChemLite - 263842-74-6 (C31H37NO5S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C2=CC=CS2)C(C)(C)C)SC3=C(CC(OC3=O)(CCC4=CC=CC=C4)C(C)C)O

InChI

InChI=1S/C31H37NO5S3/c1-20(2)31(15-14-22-11-8-7-9-12-22)19-25(33)28(29(34)37-31)39-26-17-21(3)24(18-23(26)30(4,5)6)32-40(35,36)27-13-10-16-38-27/h7-13,16-18,20,32-33H,14-15,19H2,1-6H3

InChIKey

IXBODQQWUIBQPX-UHFFFAOYSA-N

Compound name

N-[5-tert-butyl-4-[[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methylphenyl]thiophene-2-sulfonamide

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]+	600.19068	238.5
[M+Na]+	622.17262	242.4
[M-H]-	598.17612	247.3
[M+NH4]+	617.21722	243.2
[M+K]+	638.14656	236.0
[M+H-H2O]+	582.18066	231.7
[M+HCOO]-	644.18160	239.0
[M+CH3COO]-	658.19725	253.8
[M+Na-2H]-	620.15807	239.0
[M]+	599.18285	242.9
[M]-	599.18395	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.19068

238.5

[M+Na]+

622.17262

242.4

[M-H]-

598.17612

247.3

[M+NH4]+

617.21722

243.2

[M+K]+

638.14656

236.0

[M+H-H2O]+

582.18066

231.7

[M+HCOO]-

644.18160

239.0

[M+CH3COO]-

658.19725

253.8

[M+Na-2H]-

620.15807

239.0

[M]+

599.18285

242.9

[M]-

599.18395

242.9

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

263842-74-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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