PubChemLite - Schembl8010407 (C29H38O5S)

Structural Information

Molecular Formula

SMILES

CCCCC1(CC(=C(C(=O)O1)SC2=C(C=C(C(=C2)C)CO)C(C)(C)C)O)CCC3=CC=C(C=C3)O

InChI

InChI=1S/C29H38O5S/c1-6-7-13-29(14-12-20-8-10-22(31)11-9-20)17-24(32)26(27(33)34-29)35-25-15-19(2)21(18-30)16-23(25)28(3,4)5/h8-11,15-16,30-32H,6-7,12-14,17-18H2,1-5H3

InChIKey

JGGBOCDJEXKOIM-UHFFFAOYSA-N

Compound name

2-butyl-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-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]+	499.25128	222.1
[M+Na]+	521.23322	226.9
[M-H]-	497.23672	227.8
[M+NH4]+	516.27782	228.7
[M+K]+	537.20716	221.9
[M+H-H2O]+	481.24126	213.9
[M+HCOO]-	543.24220	229.0
[M+CH3COO]-	557.25785	237.5
[M+Na-2H]-	519.21867	219.1
[M]+	498.24345	227.4
[M]-	498.24455	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.25128

222.1

[M+Na]+

521.23322

226.9

[M-H]-

497.23672

227.8

[M+NH4]+

516.27782

228.7

[M+K]+

537.20716

221.9

[M+H-H2O]+

481.24126

213.9

[M+HCOO]-

543.24220

229.0

[M+CH3COO]-

557.25785

237.5

[M+Na-2H]-

519.21867

219.1

[M]+

498.24345

227.4

[M]-

498.24455

227.4

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

Schembl8010407

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe