PubChemLite - 197915-45-0 (C31H40O5S)

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)C4CCCCC4)O

InChI

InChI=1S/C31H40O5S/c1-20-16-27(25(30(2,3)4)17-22(20)19-32)37-28-26(34)18-31(36-29(28)35,23-8-6-5-7-9-23)15-14-21-10-12-24(33)13-11-21/h10-13,16-17,23,32-34H,5-9,14-15,18-19H2,1-4H3

InChIKey

JIAONJDPKLYQEB-UHFFFAOYSA-N

Compound name

5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-2-cyclohexyl-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]+	525.26692	228.2
[M+Na]+	547.24886	230.6
[M-H]-	523.25236	235.8
[M+NH4]+	542.29346	232.9
[M+K]+	563.22280	225.8
[M+H-H2O]+	507.25690	218.9
[M+HCOO]-	569.25784	231.6
[M+CH3COO]-	583.27349	240.9
[M+Na-2H]-	545.23431	224.1
[M]+	524.25909	227.4
[M]-	524.26019	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.26692

228.2

[M+Na]+

547.24886

230.6

[M-H]-

523.25236

235.8

[M+NH4]+

542.29346

232.9

[M+K]+

563.22280

225.8

[M+H-H2O]+

507.25690

218.9

[M+HCOO]-

569.25784

231.6

[M+CH3COO]-

583.27349

240.9

[M+Na-2H]-

545.23431

224.1

[M]+

524.25909

227.4

[M]-

524.26019

227.4

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

197915-45-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe