PubChemLite - 3-[2-tert-butyl-4-(2-hydroxy-ethoxy)-5-methyl-phenylsulfanyl]-6-cyclopropyl-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-5,6-dihydro-pyran-2-one (C29H36O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CC4)O

InChI

InChI=1S/C29H36O6S/c1-18-15-25(22(28(2,3)4)16-24(18)34-14-13-30)36-26-23(32)17-29(20-7-8-20,35-27(26)33)12-11-19-5-9-21(31)10-6-19/h5-6,9-10,15-16,20,30-32H,7-8,11-14,17H2,1-4H3

InChIKey

FPKXLHCMBMAMSB-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-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]+	513.23055	211.5
[M+Na]+	535.21249	217.2
[M-H]-	511.21599	220.5
[M+NH4]+	530.25709	213.0
[M+K]+	551.18643	213.6
[M+H-H2O]+	495.22053	204.0
[M+HCOO]-	557.22147	219.3
[M+CH3COO]-	571.23712	239.1
[M+Na-2H]-	533.19794	210.3
[M]+	512.22272	219.6
[M]-	512.22382	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.23055

211.5

[M+Na]+

535.21249

217.2

[M-H]-

511.21599

220.5

[M+NH4]+

530.25709

213.0

[M+K]+

551.18643

213.6

[M+H-H2O]+

495.22053

204.0

[M+HCOO]-

557.22147

219.3

[M+CH3COO]-

571.23712

239.1

[M+Na-2H]-

533.19794

210.3

[M]+

512.22272

219.6

[M]-

512.22382

219.6

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-(2-hydroxy-ethoxy)-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

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