CID 86571

17453-87-1

Structural Information

Molecular Formula
C6H20O24P6
SMILES
C(C(C(C(C(COP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C6H20O24P6/c7-31(8,9)25-1-3(27-33(13,14)15)5(29-35(19,20)21)6(30-36(22,23)24)4(28-34(16,17)18)2-26-32(10,11)12/h3-6H,1-2H2,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKey
GPTYWYWIIFHSHG-UHFFFAOYSA-N
Compound name
1,2,4,5,6-pentaphosphonooxyhexan-3-yl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

661.877 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.88428 202.1
[M+Na]+ 684.86622 206.5
[M+NH4]+ 679.91082 203.4
[M+K]+ 700.84016 205.4
[M-H]- 660.86972 197.0
[M+Na-2H]- 682.85167 202.9
[M]+ 661.87645 201.1
[M]- 661.87755 201.1
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.