CID 129320471

[4-(6-methylheptanoyl)-5-oxo-2h-furan-3-yl]methyl phosphate

Structural Information

Molecular Formula
C13H21O7P
SMILES
CC(C)CCCCC(=O)C1=C(COC1=O)COP(=O)(O)O
InChI
InChI=1S/C13H21O7P/c1-9(2)5-3-4-6-11(14)12-10(7-19-13(12)15)8-20-21(16,17)18/h9H,3-8H2,1-2H3,(H2,16,17,18)
InChIKey
YBTPRHSACHYWOV-UHFFFAOYSA-N
Compound name
[4-(6-methylheptanoyl)-5-oxo-2H-furan-3-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.10248 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10976 173.4
[M+Na]+ 343.09170 178.1
[M-H]- 319.09520 173.3
[M+NH4]+ 338.13630 187.1
[M+K]+ 359.06564 178.4
[M+H-H2O]+ 303.09974 166.0
[M+HCOO]- 365.10068 195.4
[M+CH3COO]- 379.11633 202.3
[M+Na-2H]- 341.07715 171.2
[M]+ 320.10193 179.1
[M]- 320.10303 179.1
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.