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

literature stripe

Patent stripe

patents stripe