PubChemLite - 197915-41-6 (C32H36O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1O)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCO)O

InChI

InChI=1S/C32H36O6S/c1-21-18-28(25(19-26(21)34)31(2,3)4)39-29-27(35)20-32(38-30(29)36,15-14-22-8-6-5-7-9-22)23-10-12-24(13-11-23)37-17-16-33/h5-13,18-19,33-35H,14-17,20H2,1-4H3

InChIKey

UDBLWDPAGHORMU-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-4-hydroxy-5-methylphenyl)sulfanyl-4-hydroxy-2-[4-(2-hydroxyethoxy)phenyl]-2-(2-phenylethyl)-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]+	549.23055	234.5
[M+Na]+	571.21249	238.9
[M-H]-	547.21599	243.1
[M+NH4]+	566.25709	238.1
[M+K]+	587.18643	234.3
[M+H-H2O]+	531.22053	224.1
[M+HCOO]-	593.22147	241.8
[M+CH3COO]-	607.23712	244.7
[M+Na-2H]-	569.19794	232.5
[M]+	548.22272	239.2
[M]-	548.22382	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.23055

234.5

[M+Na]+

571.21249

238.9

[M-H]-

547.21599

243.1

[M+NH4]+

566.25709

238.1

[M+K]+

587.18643

234.3

[M+H-H2O]+

531.22053

224.1

[M+HCOO]-

593.22147

241.8

[M+CH3COO]-

607.23712

244.7

[M+Na-2H]-

569.19794

232.5

[M]+

548.22272

239.2

[M]-

548.22382

239.2

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

197915-41-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe