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

literature stripe

Patent stripe

patents stripe