PubChemLite - 2h-pyran-2-one, 6,6-dicyclopentyl-3-[[2-(1,1-dimethylethyl)-3-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy- (C28H40O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)SC2=C(CC(OC2=O)(C3CCCC3)C4CCCC4)O)C(C)(C)C)OCCO

InChI

InChI=1S/C28H40O5S/c1-18-15-22(32-14-13-29)24(27(2,3)4)23(16-18)34-25-21(30)17-28(33-26(25)31,19-9-5-6-10-19)20-11-7-8-12-20/h15-16,19-20,29-30H,5-14,17H2,1-4H3

InChIKey

PFOVPLGZYRZPHA-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-3-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2,2-dicyclopentyl-4-hydroxy-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]+	489.26692	219.2
[M+Na]+	511.24886	221.9
[M-H]-	487.25236	228.9
[M+NH4]+	506.29346	230.2
[M+K]+	527.22280	218.3
[M+H-H2O]+	471.25690	214.2
[M+HCOO]-	533.25784	225.8
[M+CH3COO]-	547.27349	232.6
[M+Na-2H]-	509.23431	212.1
[M]+	488.25909	219.8
[M]-	488.26019	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.26692

219.2

[M+Na]+

511.24886

221.9

[M-H]-

487.25236

228.9

[M+NH4]+

506.29346

230.2

[M+K]+

527.22280

218.3

[M+H-H2O]+

471.25690

214.2

[M+HCOO]-

533.25784

225.8

[M+CH3COO]-

547.27349

232.6

[M+Na-2H]-

509.23431

212.1

[M]+

488.25909

219.8

[M]-

488.26019

219.8

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

2h-pyran-2-one, 6,6-dicyclopentyl-3-[[2-(1,1-dimethylethyl)-3-(2-hydroxyethoxy)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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