CID 17786764

Schembl6339691

Structural Information

Molecular Formula

C₁₅H₃₁O₇P

SMILES

CC(C)CCCCCCCCC(=O)OCC(COP(=O)(O)O)O

InChI

InChI=1S/C15H31O7P/c1-13(2)9-7-5-3-4-6-8-10-15(17)21-11-14(16)12-22-23(18,19)20/h13-14,16H,3-12H2,1-2H3,(H2,18,19,20)

InChIKey

XIQLCBBQJWKRBY-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) 10-methylundecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 13
Patents: 354.18073 Da
Monoisotopic Mass: 2.6
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]+	355.18801	190.3
[M+Na]+	377.16995	190.3
[M-H]-	353.17345	182.2
[M+NH4]+	372.21455	187.8
[M+K]+	393.14389	190.9
[M+H-H2O]+	337.17799	182.0
[M+HCOO]-	399.17893	194.4
[M+CH3COO]-	413.19458	208.1
[M+Na-2H]-	375.15540	185.5
[M]+	354.18018	183.9
[M]-	354.18128	183.9

Literature stripe

literature stripe

Patent stripe

patents stripe