PubChemLite - 2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-3h-pyran-6-one (C29H36O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC4=C(C=C3)OCO4)C(C)C)O

InChI

InChI=1S/C29H36O6S/c1-17(2)29(10-9-19-7-8-23-24(12-19)34-16-33-23)14-22(31)26(27(32)35-29)36-25-11-18(3)20(15-30)13-21(25)28(4,5)6/h7-8,11-13,17,30-31H,9-10,14-16H2,1-6H3

InChIKey

MRAVKYQNGMZACN-UHFFFAOYSA-N

Compound name

2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-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]+	513.23055	225.4
[M+Na]+	535.21249	231.1
[M-H]-	511.21599	235.0
[M+NH4]+	530.25709	232.3
[M+K]+	551.18643	230.1
[M+H-H2O]+	495.22053	219.4
[M+HCOO]-	557.22147	230.7
[M+CH3COO]-	571.23712	241.7
[M+Na-2H]-	533.19794	223.0
[M]+	512.22272	233.0
[M]-	512.22382	233.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23055

225.4

[M+Na]+

535.21249

231.1

[M-H]-

511.21599

235.0

[M+NH4]+

530.25709

232.3

[M+K]+

551.18643

230.1

[M+H-H2O]+

495.22053

219.4

[M+HCOO]-

557.22147

230.7

[M+CH3COO]-

571.23712

241.7

[M+Na-2H]-

533.19794

223.0

[M]+

512.22272

233.0

[M]-

512.22382

233.0

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

2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methyl-phenyl]sulfanyl-4-hydroxy-2-isopropyl-3h-pyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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