CID 25246169

Validone 7-phosphate(2-)

Structural Information

Molecular Formula
C7H13O8P
SMILES
C1[C@@H]([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O
InChI
InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/t3-,5-,6+,7+/m1/s1
InChIKey
TWEGOAYSXFKLRS-UMWONPOSSA-N
Compound name
[(1R,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

256.0348 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.04208 150.5
[M+Na]+ 279.02402 156.4
[M-H]- 255.02752 146.2
[M+NH4]+ 274.06862 164.5
[M+K]+ 294.99796 155.3
[M+H-H2O]+ 239.03206 143.9
[M+HCOO]- 301.03300 169.0
[M+CH3COO]- 315.04865 182.8
[M+Na-2H]- 277.00947 150.1
[M]+ 256.03425 148.6
[M]- 256.03535 148.6
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.