CID 54687989

5,6-dihydro-6-phenyl-4-hydroxy-3-[(2-tert-butyl-5-methylphenyl)sulfanyl]-2h-pyran-2-one

Structural Information

Molecular Formula
C22H24O3S
SMILES
CC1=CC(=C(C=C1)C(C)(C)C)SC2=C(CC(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C22H24O3S/c1-14-10-11-16(22(2,3)4)19(12-14)26-20-17(23)13-18(25-21(20)24)15-8-6-5-7-9-15/h5-12,18,23H,13H2,1-4H3
InChIKey
BOMZSKUMRVEIRY-UHFFFAOYSA-N
Compound name
5-(2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-phenyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.14462 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15190 187.9
[M+Na]+ 391.13384 195.2
[M-H]- 367.13734 197.2
[M+NH4]+ 386.17844 199.2
[M+K]+ 407.10778 190.7
[M+H-H2O]+ 351.14188 179.8
[M+HCOO]- 413.14282 200.2
[M+CH3COO]- 427.15847 214.9
[M+Na-2H]- 389.11929 187.7
[M]+ 368.14407 190.3
[M]- 368.14517 190.3
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

No patent data available for this compound.