CID 54688992

Chembl435401

Structural Information

Molecular Formula
C22H24O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C22H24O3S/c1-16(2)13-14-22(17-9-5-3-6-10-17)15-19(23)20(21(24)25-22)26-18-11-7-4-8-12-18/h3-12,16,23H,13-15H2,1-2H3
InChIKey
NIYHOWRUZNKWDW-UHFFFAOYSA-N
Compound name
4-hydroxy-2-(3-methylbutyl)-2-phenyl-5-phenylsulfanyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

368.14462 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15190 187.6
[M+Na]+ 391.13384 193.4
[M-H]- 367.13734 196.1
[M+NH4]+ 386.17844 200.1
[M+K]+ 407.10778 189.1
[M+H-H2O]+ 351.14188 179.3
[M+HCOO]- 413.14282 200.4
[M+CH3COO]- 427.15847 212.9
[M+Na-2H]- 389.11929 188.1
[M]+ 368.14407 189.5
[M]- 368.14517 189.5
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