PubChemLite - 197915-34-7 (C32H36O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)(CCC3=CC=CC=C3)C4=CC=C(C=C4)OCCO)O

InChI

InChI=1S/C32H36O5S/c1-22-10-15-26(31(2,3)4)28(20-22)38-29-27(34)21-32(37-30(29)35,17-16-23-8-6-5-7-9-23)24-11-13-25(14-12-24)36-19-18-33/h5-15,20,33-34H,16-19,21H2,1-4H3

InChIKey

DPIZCFCWCXWPKE-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-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]+	533.23561	232.1
[M+Na]+	555.21755	236.6
[M-H]-	531.22105	241.8
[M+NH4]+	550.26215	237.0
[M+K]+	571.19149	231.7
[M+H-H2O]+	515.22559	221.4
[M+HCOO]-	577.22653	240.8
[M+CH3COO]-	591.24218	243.1
[M+Na-2H]-	553.20300	230.5
[M]+	532.22778	236.6
[M]-	532.22888	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.23561

232.1

[M+Na]+

555.21755

236.6

[M-H]-

531.22105

241.8

[M+NH4]+

550.26215

237.0

[M+K]+

571.19149

231.7

[M+H-H2O]+

515.22559

221.4

[M+HCOO]-

577.22653

240.8

[M+CH3COO]-

591.24218

243.1

[M+Na-2H]-

553.20300

230.5

[M]+

532.22778

236.6

[M]-

532.22888

236.6

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

197915-34-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe