CID 54688996

Chembl419595

Structural Information

Molecular Formula
C25H30O3S
SMILES
CC(C)CCCC1(CC(=C(C(=O)O1)SCCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C25H30O3S/c1-19(2)10-9-16-25(21-13-7-4-8-14-21)18-22(26)23(24(27)28-25)29-17-15-20-11-5-3-6-12-20/h3-8,11-14,19,26H,9-10,15-18H2,1-2H3
InChIKey
AJJWWFWLZXXDQA-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(4-methylpentyl)-2-phenyl-5-(2-phenylethylsulfanyl)-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

410.19156 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19884 200.5
[M+Na]+ 433.18078 204.8
[M-H]- 409.18428 208.3
[M+NH4]+ 428.22538 211.2
[M+K]+ 449.15472 199.9
[M+H-H2O]+ 393.18882 191.5
[M+HCOO]- 455.18976 212.2
[M+CH3COO]- 469.20541 221.6
[M+Na-2H]- 431.16623 199.4
[M]+ 410.19101 203.3
[M]- 410.19211 203.3
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.