CID 54718229

Chembl426987

Structural Information

Molecular Formula

SMILES

CCCC1(CC(=C(C(=O)O1)SC2=C(C=CC(=C2)C)C)O)CC3=CC4=CC=CC=C4C=C3

InChI

InChI=1S/C27H28O3S/c1-4-13-27(16-20-11-12-21-7-5-6-8-22(21)15-20)17-23(28)25(26(29)30-27)31-24-14-18(2)9-10-19(24)3/h5-12,14-15,28H,4,13,16-17H2,1-3H3

InChIKey

VIPUSDODMKYYKP-UHFFFAOYSA-N

Compound name

5-(2,5-dimethylphenyl)sulfanyl-4-hydroxy-2-(naphthalen-2-ylmethyl)-2-propyl-3H-pyran-6-one

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 432.1759 Da
Monoisotopic Mass: 7.4
XlogP (predicted)

Profile

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]+	433.18318	205.4
[M+Na]+	455.16512	213.1
[M-H]-	431.16862	214.9
[M+NH4]+	450.20972	216.8
[M+K]+	471.13906	207.2
[M+H-H2O]+	415.17316	195.8
[M+HCOO]-	477.17410	217.0
[M+CH3COO]-	491.18975	214.2
[M+Na-2H]-	453.15057	205.5
[M]+	432.17535	209.3
[M]-	432.17645	209.3

Literature stripe

Patent stripe