PubChemLite - 3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one (C28H34O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CC4)O

InChI

InChI=1S/C28H34O5S/c1-17-13-24(22(27(2,3)4)14-19(17)16-29)34-25-23(31)15-28(20-7-8-20,33-26(25)32)12-11-18-5-9-21(30)10-6-18/h5-6,9-10,13-14,20,29-31H,7-8,11-12,15-16H2,1-4H3

InChIKey

JZFIEBPKUMEJSN-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclopropyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-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]+	483.21998	204.2
[M+Na]+	505.20192	210.7
[M-H]-	481.20542	213.5
[M+NH4]+	500.24652	207.0
[M+K]+	521.17586	206.5
[M+H-H2O]+	465.20996	197.0
[M+HCOO]-	527.21090	212.2
[M+CH3COO]-	541.22655	234.3
[M+Na-2H]-	503.18737	203.1
[M]+	482.21215	210.6
[M]-	482.21325	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21998

204.2

[M+Na]+

505.20192

210.7

[M-H]-

481.20542

213.5

[M+NH4]+

500.24652

207.0

[M+K]+

521.17586

206.5

[M+H-H2O]+

465.20996

197.0

[M+HCOO]-

527.21090

212.2

[M+CH3COO]-

541.22655

234.3

[M+Na-2H]-

503.18737

203.1

[M]+

482.21215

210.6

[M]-

482.21325

210.6

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

3-(2-tert-butyl-4-hydroxymethyl-5-methyl-phenylsulfanyl)-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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