PubChemLite - 263842-69-9 (C28H37NO5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H37NO5S2/c1-18(2)28(14-13-20-11-9-8-10-12-20)17-23(30)25(26(31)34-28)35-24-15-19(3)22(29-36(7,32)33)16-21(24)27(4,5)6/h8-12,15-16,18,29-30H,13-14,17H2,1-7H3

InChIKey

QQJSDMAKVLFILL-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]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]+	532.21858	223.1
[M+Na]+	554.20052	227.0
[M-H]-	530.20402	230.1
[M+NH4]+	549.24512	228.9
[M+K]+	570.17446	222.4
[M+H-H2O]+	514.20856	215.0
[M+HCOO]-	576.20950	227.0
[M+CH3COO]-	590.22515	246.5
[M+Na-2H]-	552.18597	223.4
[M]+	531.21075	228.5
[M]-	531.21185	228.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.21858

223.1

[M+Na]+

554.20052

227.0

[M-H]-

530.20402

230.1

[M+NH4]+

549.24512

228.9

[M+K]+

570.17446

222.4

[M+H-H2O]+

514.20856

215.0

[M+HCOO]-

576.20950

227.0

[M+CH3COO]-

590.22515

246.5

[M+Na-2H]-

552.18597

223.4

[M]+

531.21075

228.5

[M]-

531.21185

228.5

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

263842-69-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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