PubChemLite - 197915-28-9 (C31H34O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1CO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H34O4S/c1-21-17-27(25(30(2,3)4)18-23(21)20-32)36-28-26(33)19-31(35-29(28)34,24-13-9-6-10-14-24)16-15-22-11-7-5-8-12-22/h5-14,17-18,32-33H,15-16,19-20H2,1-4H3

InChIKey

IVAQVNGJHLSQPY-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-phenyl-2-(2-phenylethyl)-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]+	503.22505	224.7
[M+Na]+	525.20699	230.1
[M-H]-	501.21049	234.7
[M+NH4]+	520.25159	231.0
[M+K]+	541.18093	224.5
[M+H-H2O]+	485.21503	214.5
[M+HCOO]-	547.21597	233.7
[M+CH3COO]-	561.23162	238.1
[M+Na-2H]-	523.19244	223.2
[M]+	502.21722	227.6
[M]-	502.21832	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22505

224.7

[M+Na]+

525.20699

230.1

[M-H]-

501.21049

234.7

[M+NH4]+

520.25159

231.0

[M+K]+

541.18093

224.5

[M+H-H2O]+

485.21503

214.5

[M+HCOO]-

547.21597

233.7

[M+CH3COO]-

561.23162

238.1

[M+Na-2H]-

523.19244

223.2

[M]+

502.21722

227.6

[M]-

502.21832

227.6

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

197915-28-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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