CID 90942

Schembl3680742

Structural Information

Molecular Formula
C17H26O4
SMILES
CCCCCC(CC(=O)CCC1=CC(=C(C=C1)OC)O)O
InChI
InChI=1S/C17H26O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-17(21-2)16(20)11-13/h8,10-11,14,18,20H,3-7,9,12H2,1-2H3
InChIKey
LPRPIMHDDACJHT-UHFFFAOYSA-N
Compound name
5-hydroxy-1-(3-hydroxy-4-methoxyphenyl)decan-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

88
References

223
Patents

294.1831 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 172.1
[M+Na]+ 317.17232 181.5
[M+NH4]+ 312.21692 177.4
[M+K]+ 333.14626 176.2
[M-H]- 293.17582 171.5
[M+Na-2H]- 315.15777 174.4
[M]+ 294.18255 173.0
[M]- 294.18365 173.0
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