PubChemLite - 197915-30-3 (C30H32O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H32O4S/c1-20-10-15-24(29(2,3)4)26(18-20)35-27-25(32)19-30(34-28(27)33,22-8-6-5-7-9-22)17-16-21-11-13-23(31)14-12-21/h5-15,18,31-32H,16-17,19H2,1-4H3

InChIKey

PDNJMKSMIBOCKO-UHFFFAOYSA-N

Compound name

5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-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]+	489.20940	220.6
[M+Na]+	511.19134	226.4
[M-H]-	487.19484	230.8
[M+NH4]+	506.23594	227.5
[M+K]+	527.16528	221.0
[M+H-H2O]+	471.19938	210.6
[M+HCOO]-	533.20032	229.9
[M+CH3COO]-	547.21597	235.3
[M+Na-2H]-	509.17679	219.6
[M]+	488.20157	223.2
[M]-	488.20267	223.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.20940

220.6

[M+Na]+

511.19134

226.4

[M-H]-

487.19484

230.8

[M+NH4]+

506.23594

227.5

[M+K]+

527.16528

221.0

[M+H-H2O]+

471.19938

210.6

[M+HCOO]-

533.20032

229.9

[M+CH3COO]-

547.21597

235.3

[M+Na-2H]-

509.17679

219.6

[M]+

488.20157

223.2

[M]-

488.20267

223.2

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

197915-30-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe