PubChemLite - Chembl122426 (C29H30O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H30O3S/c1-20(2)24-15-14-21(3)18-26(24)33-27-25(30)19-29(32-28(27)31,23-12-8-5-9-13-23)17-16-22-10-6-4-7-11-22/h4-15,18,20,30H,16-17,19H2,1-3H3

InChIKey

FNCQOYGJVCHTBZ-UHFFFAOYSA-N

Compound name

4-hydroxy-5-(5-methyl-2-propan-2-ylphenyl)sulfanyl-2-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]+	459.19884	213.3
[M+Na]+	481.18078	218.9
[M-H]-	457.18428	224.6
[M+NH4]+	476.22538	221.8
[M+K]+	497.15472	213.3
[M+H-H2O]+	441.18882	202.8
[M+HCOO]-	503.18976	224.9
[M+CH3COO]-	517.20541	221.1
[M+Na-2H]-	479.16623	211.2
[M]+	458.19101	215.4
[M]-	458.19211	215.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.19884

213.3

[M+Na]+

481.18078

218.9

[M-H]-

457.18428

224.6

[M+NH4]+

476.22538

221.8

[M+K]+

497.15472

213.3

[M+H-H2O]+

441.18882

202.8

[M+HCOO]-

503.18976

224.9

[M+CH3COO]-

517.20541

221.1

[M+Na-2H]-

479.16623

211.2

[M]+

458.19101

215.4

[M]-

458.19211

215.4

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

Chembl122426

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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