CID 105576

Pentaerythritol heptanoate phosphate

Structural Information

Molecular Formula
C12H25O8P
SMILES
CCCCCCC(=O)OCC(CO)(CO)COP(=O)(O)O
InChI
InChI=1S/C12H25O8P/c1-2-3-4-5-6-11(15)19-9-12(7-13,8-14)10-20-21(16,17)18/h13-14H,2-10H2,1H3,(H2,16,17,18)
InChIKey
GMYCGBILJNRXIM-UHFFFAOYSA-N
Compound name
[2,2-bis(hydroxymethyl)-3-phosphonooxypropyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

328.1287 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.13598 178.9
[M+Na]+ 351.11792 181.6
[M-H]- 327.12142 169.5
[M+NH4]+ 346.16252 171.1
[M+K]+ 367.09186 180.8
[M+H-H2O]+ 311.12596 171.4
[M+HCOO]- 373.12690 186.0
[M+CH3COO]- 387.14255 198.0
[M+Na-2H]- 349.10337 179.3
[M]+ 328.12815 170.8
[M]- 328.12925 170.8
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.