CID 54714070

5,6-dihydro-4-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(2-isopropyl-phenylthio)-2h-pyran-2-one

Structural Information

Molecular Formula
C25H30O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2C(C)C)O)C3=CC=CC=C3
InChI
InChI=1S/C25H30O3S/c1-17(2)14-15-25(19-10-6-5-7-11-19)16-21(26)23(24(27)28-25)29-22-13-9-8-12-20(22)18(3)4/h5-13,17-18,26H,14-16H2,1-4H3
InChIKey
SUTGPLKKJRPJJT-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-(2-propan-2-ylphenyl)sulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

410.19156 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.19884 199.6
[M+Na]+ 433.18078 204.4
[M-H]- 409.18428 207.9
[M+NH4]+ 428.22538 210.5
[M+K]+ 449.15472 200.3
[M+H-H2O]+ 393.18882 191.1
[M+HCOO]- 455.18976 210.2
[M+CH3COO]- 469.20541 223.8
[M+Na-2H]- 431.16623 197.0
[M]+ 410.19101 202.3
[M]- 410.19211 202.3
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.