CID 54687976

Chembl340206

Structural Information

Molecular Formula
C22H24O4S
SMILES
C1C(=C(C(=O)OC1(CCCCO)C2=CC=CC=C2)SCC3=CC=CC=C3)O
InChI
InChI=1S/C22H24O4S/c23-14-8-7-13-22(18-11-5-2-6-12-18)15-19(24)20(21(25)26-22)27-16-17-9-3-1-4-10-17/h1-6,9-12,23-24H,7-8,13-16H2
InChIKey
ZIGRLEWZVLYBDL-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-(4-hydroxybutyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.13953 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14681 190.8
[M+Na]+ 407.12875 196.2
[M-H]- 383.13225 197.8
[M+NH4]+ 402.17335 201.9
[M+K]+ 423.10269 191.1
[M+H-H2O]+ 367.13679 182.4
[M+HCOO]- 429.13773 203.3
[M+CH3COO]- 443.15338 211.9
[M+Na-2H]- 405.11420 192.2
[M]+ 384.13898 192.9
[M]- 384.14008 192.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.