PubChemLite - 263842-89-3 (C31H34O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=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/C31H34O7S2/c1-20-17-27(24(30(2,3)4)18-26(20)38-40(35,36)23-9-7-6-8-10-23)39-28-25(33)19-31(5,37-29(28)34)16-15-21-11-13-22(32)14-12-21/h6-14,17-18,32-33H,15-16,19H2,1-5H3

InChIKey

JPFUHCWYRDKPIH-UHFFFAOYSA-N

Compound name

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

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]+	583.18188	235.4
[M+Na]+	605.16382	240.1
[M-H]-	581.16732	244.4
[M+NH4]+	600.20842	238.3
[M+K]+	621.13776	235.8
[M+H-H2O]+	565.17186	225.9
[M+HCOO]-	627.17280	238.8
[M+CH3COO]-	641.18845	249.0
[M+Na-2H]-	603.14927	236.7
[M]+	582.17405	241.7
[M]-	582.17515	241.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.18188

235.4

[M+Na]+

605.16382

240.1

[M-H]-

581.16732

244.4

[M+NH4]+

600.20842

238.3

[M+K]+

621.13776

235.8

[M+H-H2O]+

565.17186

225.9

[M+HCOO]-

627.17280

238.8

[M+CH3COO]-

641.18845

249.0

[M+Na-2H]-

603.14927

236.7

[M]+

582.17405

241.7

[M]-

582.17515

241.7

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

263842-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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