CID 81945

Pentaerythritol octahydrogen tetraphosphate

Structural Information

Molecular Formula
C5H16O16P4
SMILES
C(C(COP(=O)(O)O)(COP(=O)(O)O)COP(=O)(O)O)OP(=O)(O)O
InChI
InChI=1S/C5H16O16P4/c6-22(7,8)18-1-5(2-19-23(9,10)11,3-20-24(12,13)14)4-21-25(15,16)17/h1-4H2,(H2,6,7,8)(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKey
NXWHTQVVOSZLDP-UHFFFAOYSA-N
Compound name
[3-phosphonooxy-2,2-bis(phosphonooxymethyl)propyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

455.93887 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.94615 173.3
[M+Na]+ 478.92809 180.5
[M+NH4]+ 473.97269 184.8
[M+K]+ 494.90203 191.2
[M-H]- 454.93159 175.3
[M+Na-2H]- 476.91354 178.0
[M]+ 455.93832 178.4
[M]- 455.93942 178.4
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