CID 54718223

Chembl190151

Structural Information

Molecular Formula
C25H24O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2)O)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C25H24O3S/c1-2-15-25(16-19-11-8-10-18-9-6-7-14-21(18)19)17-22(26)23(24(27)28-25)29-20-12-4-3-5-13-20/h3-14,26H,2,15-17H2,1H3
InChIKey
IZXWZHCXIYIQFA-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(naphthalen-1-ylmethyl)-5-phenylsulfanyl-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

404.14462 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.15190 197.0
[M+Na]+ 427.13384 204.0
[M-H]- 403.13734 206.2
[M+NH4]+ 422.17844 209.0
[M+K]+ 443.10778 198.3
[M+H-H2O]+ 387.14188 187.5
[M+HCOO]- 449.14282 209.4
[M+CH3COO]- 463.15847 206.0
[M+Na-2H]- 425.11929 199.3
[M]+ 404.14407 199.4
[M]- 404.14517 199.4
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.