PubChemLite - 197915-47-2 (C26H32O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H32O5S/c1-16-12-22(20(25(2,3)4)13-18(16)15-27)32-23-21(29)14-26(5,31-24(23)30)11-10-17-6-8-19(28)9-7-17/h6-9,12-13,27-29H,10-11,14-15H2,1-5H3

InChIKey

MUMQPDFQQJCHPK-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-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]+	457.20433	209.7
[M+Na]+	479.18627	215.9
[M-H]-	455.18977	216.0
[M+NH4]+	474.23087	218.1
[M+K]+	495.16021	211.4
[M+H-H2O]+	439.19431	202.0
[M+HCOO]-	501.19525	217.6
[M+CH3COO]-	515.21090	228.9
[M+Na-2H]-	477.17172	208.0
[M]+	456.19650	214.0
[M]-	456.19760	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.20433

209.7

[M+Na]+

479.18627

215.9

[M-H]-

455.18977

216.0

[M+NH4]+

474.23087

218.1

[M+K]+

495.16021

211.4

[M+H-H2O]+

439.19431

202.0

[M+HCOO]-

501.19525

217.6

[M+CH3COO]-

515.21090

228.9

[M+Na-2H]-

477.17172

208.0

[M]+

456.19650

214.0

[M]-

456.19760

214.0

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

197915-47-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe