CID 54718220

Chembl190489

Structural Information

Molecular Formula
C23H26O3S
SMILES
CCCC1(CC(=C(C(=O)O1)SC2=CC=CC=C2C)O)CCC3=CC=CC=C3
InChI
InChI=1S/C23H26O3S/c1-3-14-23(15-13-18-10-5-4-6-11-18)16-19(24)21(22(25)26-23)27-20-12-8-7-9-17(20)2/h4-12,24H,3,13-16H2,1-2H3
InChIKey
UAAALRYHPPXJGW-UHFFFAOYSA-N
Compound name
4-hydroxy-5-(2-methylphenyl)sulfanyl-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

382.16028 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.16756 191.6
[M+Na]+ 405.14950 198.0
[M-H]- 381.15300 200.2
[M+NH4]+ 400.19410 203.8
[M+K]+ 421.12344 193.0
[M+H-H2O]+ 365.15754 183.0
[M+HCOO]- 427.15848 205.0
[M+CH3COO]- 441.17413 216.2
[M+Na-2H]- 403.13495 191.9
[M]+ 382.15973 194.7
[M]- 382.16083 194.7
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.