CID 54688993

Chembl124841

Structural Information

Molecular Formula
C23H26O3S
SMILES
CC(C)CCC1(CC(=C(C(=O)O1)SCC2=CC=CC=C2)O)C3=CC=CC=C3
InChI
InChI=1S/C23H26O3S/c1-17(2)13-14-23(19-11-7-4-8-12-19)15-20(24)21(22(25)26-23)27-16-18-9-5-3-6-10-18/h3-12,17,24H,13-16H2,1-2H3
InChIKey
KNQKXOCKUIICHY-UHFFFAOYSA-N
Compound name
5-benzylsulfanyl-4-hydroxy-2-(3-methylbutyl)-2-phenyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

382.16028 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16756 192.0
[M+Na]+ 405.14950 197.2
[M-H]- 381.15300 200.2
[M+NH4]+ 400.19410 203.8
[M+K]+ 421.12344 192.7
[M+H-H2O]+ 365.15754 183.4
[M+HCOO]- 427.15848 204.4
[M+CH3COO]- 441.17413 215.8
[M+Na-2H]- 403.13495 191.9
[M]+ 382.15973 194.1
[M]- 382.16083 194.1
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