PubChemLite - Schembl6298221 (C26H34O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CO3)C(C)C)O

InChI

InChI=1S/C26H34O5S/c1-16(2)26(10-9-19-8-7-11-30-19)14-21(28)23(24(29)31-26)32-22-12-17(3)18(15-27)13-20(22)25(4,5)6/h7-8,11-13,16,27-28H,9-10,14-15H2,1-6H3

InChIKey

KKWUMKASVSNGGY-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-[2-(furan-2-yl)ethyl]-4-hydroxy-2-propan-2-yl-3H-pyran-6-one

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]+	459.21998	210.9
[M+Na]+	481.20192	216.9
[M-H]-	457.20542	219.5
[M+NH4]+	476.24652	220.6
[M+K]+	497.17586	214.5
[M+H-H2O]+	441.20996	205.2
[M+HCOO]-	503.21090	219.7
[M+CH3COO]-	517.22655	230.5
[M+Na-2H]-	479.18737	207.8
[M]+	458.21215	217.7
[M]-	458.21325	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21998

210.9

[M+Na]+

481.20192

216.9

[M-H]-

457.20542

219.5

[M+NH4]+

476.24652

220.6

[M+K]+

497.17586

214.5

[M+H-H2O]+

441.20996

205.2

[M+HCOO]-

503.21090

219.7

[M+CH3COO]-

517.22655

230.5

[M+Na-2H]-

479.18737

207.8

[M]+

458.21215

217.7

[M]-

458.21325

217.7

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

Schembl6298221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe