PubChemLite - 263842-90-6 (C31H33FO7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OS(=O)(=O)C2=CC=C(C=C2)F)C(C)(C)C)SC3=C(CC(OC3=O)(C)CCC4=CC=C(C=C4)O)O

InChI

InChI=1S/C31H33FO7S2/c1-19-16-27(24(30(2,3)4)17-26(19)39-41(36,37)23-12-8-21(32)9-13-23)40-28-25(34)18-31(5,38-29(28)35)15-14-20-6-10-22(33)11-7-20/h6-13,16-17,33-34H,14-15,18H2,1-5H3

InChIKey

STFCDJPPXPIECV-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] 4-fluorobenzenesulfonate

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]+	601.17244	238.0
[M+Na]+	623.15438	243.4
[M-H]-	599.15788	245.9
[M+NH4]+	618.19898	240.3
[M+K]+	639.12832	238.8
[M+H-H2O]+	583.16242	227.7
[M+HCOO]-	645.16336	240.3
[M+CH3COO]-	659.17901	252.8
[M+Na-2H]-	621.13983	238.3
[M]+	600.16461	243.8
[M]-	600.16571	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.17244

238.0

[M+Na]+

623.15438

243.4

[M-H]-

599.15788

245.9

[M+NH4]+

618.19898

240.3

[M+K]+

639.12832

238.8

[M+H-H2O]+

583.16242

227.7

[M+HCOO]-

645.16336

240.3

[M+CH3COO]-

659.17901

252.8

[M+Na-2H]-

621.13983

238.3

[M]+

600.16461

243.8

[M]-

600.16571

243.8

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

263842-90-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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