CID 22298968

1-hexanoyl-sn-glycero-3-phosphate

Structural Information

Molecular Formula

C₉H₁₉O₇P

SMILES

CCCCCC(=O)OC[C@H](COP(=O)(O)O)O

InChI

InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m1/s1

InChIKey

FIMVTNBZKNVWDN-MRVPVSSYSA-N

Compound name

[(2R)-2-hydroxy-3-phosphonooxypropyl] hexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 9
Patents: 270.08685 Da
Monoisotopic Mass: -0.4
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]+	271.094126	162.4
[M+Na]+	293.076068	166.6
[M-H]-	269.079574	156.8
[M+NH4]+	288.120673	176.9
[M+K]+	309.050008	166.6
[M+H-H2O]+	253.084110	155.1
[M+HCOO]-	315.085051	184.2
[M+CH3COO]-	329.100701	189.5
[M+Na-2H]-	291.061516	161.8
[M]+	270.08630142	167.5
[M]-	270.08739858	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe