CID 25245643

A diphospho-1d-myo-inositol tetrakisphosphate

Structural Information

Molecular Formula
C6H18O24P6
SMILES
[C@H]1([C@H]([C@H]([C@H]([C@@H]([C@H]1OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
InChI
InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(27-33(14,15)16)6(28-34(17,18)19)5(3(1)26-32(11,12)13)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3+,4-,5-,6-/m1/s1
InChIKey
DKLABXZLIOMPIM-UOTPTPDRSA-N
Compound name
[(1R,2S,3R,4R,5R,6R)-3-hydroxy-2,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

659.8614 Da
Monoisotopic Mass

-10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.86868 188.3
[M+Na]+ 682.85062 192.9
[M-H]- 658.85412 193.4
[M+NH4]+ 677.89522 189.6
[M+K]+ 698.82456 185.8
[M+H-H2O]+ 642.85866 179.2
[M+HCOO]- 704.85960 192.9
[M+CH3COO]- 718.87525 247.1
[M+Na-2H]- 680.83607 201.2
[M]+ 659.86085 162.3
[M]- 659.86195 162.3
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.