PubChemLite - Schembl5880861 (C31H40O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1OCCO)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=C(C=C3)O)C4CCCC4)O

InChI

InChI=1S/C31H40O6S/c1-20-17-27(24(30(2,3)4)18-26(20)36-16-15-32)38-28-25(34)19-31(37-29(28)35,22-7-5-6-8-22)14-13-21-9-11-23(33)12-10-21/h9-12,17-18,22,32-34H,5-8,13-16,19H2,1-4H3

InChIKey

YSSHZDIDDMYZGL-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(2-hydroxyethoxy)-5-methylphenyl]sulfanyl-2-cyclopentyl-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]+	541.26188	231.4
[M+Na]+	563.24382	234.4
[M-H]-	539.24732	239.8
[M+NH4]+	558.28842	237.5
[M+K]+	579.21776	230.1
[M+H-H2O]+	523.25186	223.9
[M+HCOO]-	585.25280	237.3
[M+CH3COO]-	599.26845	242.2
[M+Na-2H]-	561.22927	226.2
[M]+	540.25405	234.5
[M]-	540.25515	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.26188

231.4

[M+Na]+

563.24382

234.4

[M-H]-

539.24732

239.8

[M+NH4]+

558.28842

237.5

[M+K]+

579.21776

230.1

[M+H-H2O]+

523.25186

223.9

[M+HCOO]-

585.25280

237.3

[M+CH3COO]-

599.26845

242.2

[M+Na-2H]-

561.22927

226.2

[M]+

540.25405

234.5

[M]-

540.25515

234.5

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

Schembl5880861

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe