PubChemLite - 197915-43-8 (C31H34O6S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H34O6S/c1-19-15-27(25(30(2,3)4)16-21(19)18-32)38-28-26(35)17-31(37-29(28)36,22-7-11-24(34)12-8-22)14-13-20-5-9-23(33)10-6-20/h5-12,15-16,32-35H,13-14,17-18H2,1-4H3

InChIKey

GFYQQUBSXWTEOD-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-(4-hydroxyphenyl)-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]+	535.21488	230.0
[M+Na]+	557.19682	235.1
[M-H]-	533.20032	237.9
[M+NH4]+	552.24142	233.8
[M+K]+	573.17076	230.2
[M+H-H2O]+	517.20486	220.4
[M+HCOO]-	579.20580	236.1
[M+CH3COO]-	593.22145	241.5
[M+Na-2H]-	555.18227	227.6
[M]+	534.20705	233.3
[M]-	534.20815	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.21488

230.0

[M+Na]+

557.19682

235.1

[M-H]-

533.20032

237.9

[M+NH4]+

552.24142

233.8

[M+K]+

573.17076

230.2

[M+H-H2O]+

517.20486

220.4

[M+HCOO]-

579.20580

236.1

[M+CH3COO]-

593.22145

241.5

[M+Na-2H]-

555.18227

227.6

[M]+

534.20705

233.3

[M]-

534.20815

233.3

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

197915-43-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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