PubChemLite - 197915-36-9 (C31H34O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C31H34O5S/c1-20-15-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-10-6-5-7-11-23)14-13-21-9-8-12-24(33)16-21/h5-12,15-17,32-34H,13-14,18-19H2,1-4H3

InChIKey

IREQXHFFMVBBOH-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(3-hydroxyphenyl)ethyl]-2-phenyl-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]+	519.21998	227.4
[M+Na]+	541.20192	232.7
[M-H]-	517.20542	236.3
[M+NH4]+	536.24652	232.5
[M+K]+	557.17586	227.4
[M+H-H2O]+	501.20996	217.5
[M+HCOO]-	563.21090	235.0
[M+CH3COO]-	577.22655	239.7
[M+Na-2H]-	539.18737	225.5
[M]+	518.21215	230.5
[M]-	518.21325	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21998

227.4

[M+Na]+

541.20192

232.7

[M-H]-

517.20542

236.3

[M+NH4]+

536.24652

232.5

[M+K]+

557.17586

227.4

[M+H-H2O]+

501.20996

217.5

[M+HCOO]-

563.21090

235.0

[M+CH3COO]-

577.22655

239.7

[M+Na-2H]-

539.18737

225.5

[M]+

518.21215

230.5

[M]-

518.21325

230.5

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

197915-36-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe