PubChemLite - 263842-52-0 (C28H37NO6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1NS(=O)(=O)C)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C(C)C)O

InChI

InChI=1S/C28H37NO6S2/c1-17(2)28(13-12-19-8-10-20(30)11-9-19)16-23(31)25(26(32)35-28)36-24-14-18(3)22(29-37(7,33)34)15-21(24)27(4,5)6/h8-11,14-15,17,29-31H,12-13,16H2,1-7H3

InChIKey

CVEMKBIZICHRLT-UHFFFAOYSA-N

Compound name

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

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]+	548.21352	225.1
[M+Na]+	570.19546	228.6
[M-H]-	546.19896	230.8
[M+NH4]+	565.24006	229.6
[M+K]+	586.16940	224.3
[M+H-H2O]+	530.20350	217.4
[M+HCOO]-	592.20444	227.5
[M+CH3COO]-	606.22009	248.1
[M+Na-2H]-	568.18091	225.3
[M]+	547.20569	230.6
[M]-	547.20679	230.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.21352

225.1

[M+Na]+

570.19546

228.6

[M-H]-

546.19896

230.8

[M+NH4]+

565.24006

229.6

[M+K]+

586.16940

224.3

[M+H-H2O]+

530.20350

217.4

[M+HCOO]-

592.20444

227.5

[M+CH3COO]-

606.22009

248.1

[M+Na-2H]-

568.18091

225.3

[M]+

547.20569

230.6

[M]-

547.20679

230.6

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

263842-52-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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