CID 86583398

2-epi-5-epi-valiolone 7-phosphate(2-)

Structural Information

Molecular Formula
C7H13O9P
SMILES
C1C(=O)[C@H]([C@H]([C@@H]([C@@]1(COP(=O)(O)O)O)O)O)O
InChI
InChI=1S/C7H13O9P/c8-3-1-7(12,2-16-17(13,14)15)6(11)5(10)4(3)9/h4-6,9-12H,1-2H2,(H2,13,14,15)/t4-,5-,6+,7-/m1/s1
InChIKey
WBHJALJLPRKCBI-MVIOUDGNSA-N
Compound name
[(1R,2S,3S,4S)-1,2,3,4-tetrahydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

272.02972 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.03700 152.6
[M+Na]+ 295.01894 158.8
[M-H]- 271.02244 147.2
[M+NH4]+ 290.06354 167.1
[M+K]+ 310.99288 158.0
[M+H-H2O]+ 255.02698 147.4
[M+HCOO]- 317.02792 169.6
[M+CH3COO]- 331.04357 182.9
[M+Na-2H]- 293.00439 154.0
[M]+ 272.02917 150.9
[M]- 272.03027 150.9
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.