CID 444189

Carboxylic prpp

Structural Information

Molecular Formula
C6H15O13P3
SMILES
C1[C@@H]([C@H]([C@H]([C@H]1OP(=O)(O)OP(=O)(O)O)O)O)COP(=O)(O)O
InChI
InChI=1S/C6H15O13P3/c7-5-3(2-17-20(9,10)11)1-4(6(5)8)18-22(15,16)19-21(12,13)14/h3-8H,1-2H2,(H,15,16)(H2,9,10,11)(H2,12,13,14)/t3-,4+,5-,6+/m1/s1
InChIKey
OICBXEWBKALHHB-MOJAZDJTSA-N
Compound name
[(1S,2R,3R,4R)-2,3-dihydroxy-4-(phosphonooxymethyl)cyclopentyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.97256 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.97984 180.3
[M+Na]+ 410.96178 178.2
[M-H]- 386.96528 182.6
[M+NH4]+ 406.00638 177.4
[M+K]+ 426.93572 165.4
[M+H-H2O]+ 370.96982 152.0
[M+HCOO]- 432.97076 198.6
[M+CH3COO]- 446.98641 201.8
[M+Na-2H]- 408.94723 161.3
[M]+ 387.97201 174.9
[M]- 387.97311 174.9
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.