CID 54681246

Bdbm2508

Structural Information

Molecular Formula
C23H30O3S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SCC3CCCCC3
InChI
InChI=1S/C23H30O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h4,7-8,11-12,14,16-17,21,24H,3,5-6,9-10,13,15H2,1-2H3
InChIKey
CFCWWXNJEBXTDC-UHFFFAOYSA-N
Compound name
3-[1-(cyclohexylmethylsulfanyl)-3-methylbutyl]-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

386.19156 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19884 193.4
[M+Na]+ 409.18078 196.3
[M-H]- 385.18428 201.0
[M+NH4]+ 404.22538 202.9
[M+K]+ 425.15472 192.1
[M+H-H2O]+ 369.18882 184.6
[M+HCOO]- 431.18976 203.3
[M+CH3COO]- 445.20541 217.7
[M+Na-2H]- 407.16623 190.0
[M]+ 386.19101 193.2
[M]- 386.19211 193.2
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