CID 41493

1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione

Structural Information

Molecular Formula
C15H22O4
SMILES
CC(C)CC(=O)CC(C)(CCC(=O)C1=COC=C1)O
InChI
InChI=1S/C15H22O4/c1-11(2)8-13(16)9-15(3,18)6-4-14(17)12-5-7-19-10-12/h5,7,10-11,18H,4,6,8-9H2,1-3H3
InChIKey
SUMMQMXACBFGLA-UHFFFAOYSA-N
Compound name
1-(furan-3-yl)-4-hydroxy-4,8-dimethylnonane-1,6-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

266.1518 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.159076 165.0
[M+Na]+ 289.141018 169.4
[M-H]- 265.144524 167.2
[M+NH4]+ 284.185623 181.0
[M+K]+ 305.114958 169.0
[M+H-H2O]+ 249.149060 159.6
[M+HCOO]- 311.150001 182.6
[M+CH3COO]- 325.165651 196.1
[M+Na-2H]- 287.126466 165.6
[M]+ 266.15125142 168.5
[M]- 266.15234858 168.5
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

No patent data available for this compound.