PubChemLite - 197915-29-0 (C31H34O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OC)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C31H34O4S/c1-21-18-27(24(30(2,3)4)19-26(21)34-5)36-28-25(32)20-31(35-29(28)33,23-14-10-7-11-15-23)17-16-22-12-8-6-9-13-22/h6-15,18-19,32H,16-17,20H2,1-5H3

InChIKey

VKFLEAKGOCYXAW-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-4-methoxy-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	225.1
[M+Na]+	525.20699	230.9
[M-H]-	501.21049	236.4
[M+NH4]+	520.25159	232.1
[M+K]+	541.18093	226.1
[M+H-H2O]+	485.21503	214.4
[M+HCOO]-	547.21597	235.5
[M+CH3COO]-	561.23162	240.2
[M+Na-2H]-	523.19244	223.8
[M]+	502.21722	229.6
[M]-	502.21832	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22505

225.1

[M+Na]+

525.20699

230.9

[M-H]-

501.21049

236.4

[M+NH4]+

520.25159

232.1

[M+K]+

541.18093

226.1

[M+H-H2O]+

485.21503

214.4

[M+HCOO]-

547.21597

235.5

[M+CH3COO]-

561.23162

240.2

[M+Na-2H]-

523.19244

223.8

[M]+

502.21722

229.6

[M]-

502.21832

229.6

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

197915-29-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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