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

2
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

patents stripe