CID 25245916

Valienone 7-phosphate(2-)

Structural Information

Molecular Formula
C7H11O8P
SMILES
C1=C([C@H]([C@@H]([C@H](C1=O)O)O)O)COP(=O)(O)O
InChI
InChI=1S/C7H11O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h1,5-7,9-11H,2H2,(H2,12,13,14)/t5-,6+,7+/m1/s1
InChIKey
OIBXQBFLSXHTEZ-VQVTYTSYSA-N
Compound name
[(4R,5S,6R)-4,5,6-trihydroxy-3-oxocyclohexen-1-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

254.01915 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.02643 149.2
[M+Na]+ 277.00837 156.0
[M-H]- 253.01187 145.3
[M+NH4]+ 272.05297 163.3
[M+K]+ 292.98231 154.8
[M+H-H2O]+ 237.01641 142.5
[M+HCOO]- 299.01735 169.1
[M+CH3COO]- 313.03300 182.3
[M+Na-2H]- 274.99382 149.6
[M]+ 254.01860 148.7
[M]- 254.01970 148.7
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

patents stripe