CID 53481029

Dhap(8:0)

Structural Information

Molecular Formula

C₁₁H₂₁O₇P

SMILES

CCCCCCCC(=O)OCC(=O)COP(=O)(O)O

InChI

InChI=1S/C11H21O7P/c1-2-3-4-5-6-7-11(13)17-8-10(12)9-18-19(14,15)16/h2-9H2,1H3,(H2,14,15,16)

InChIKey

PQQGELFARUCGEM-UHFFFAOYSA-N

Compound name

(2-oxo-3-phosphonooxypropyl) octanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 296.10248 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	297.10976	169.0
[M+Na]+	319.09170	173.1
[M-H]-	295.09520	164.5
[M+NH4]+	314.13630	172.6
[M+K]+	335.06564	172.8
[M+H-H2O]+	279.09974	161.2
[M+HCOO]-	341.10068	184.5
[M+CH3COO]-	355.11633	196.9
[M+Na-2H]-	317.07715	168.1
[M]+	296.10193	176.1
[M]-	296.10303	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe