CID 17786739

Schembl6340887

Structural Information

Molecular Formula

C₁₆H₃₃O₇P

SMILES

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

InChI

InChI=1S/C16H33O7P/c1-14(2)10-8-6-4-3-5-7-9-11-16(18)22-12-15(17)13-23-24(19,20)21/h14-15,17H,3-13H2,1-2H3,(H2,19,20,21)

InChIKey

RJPMJHYNCNEFDQ-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) 11-methyldodecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 368.19638 Da
Monoisotopic Mass: 3.1
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]+	369.20366	190.3
[M+Na]+	391.18560	193.9
[M-H]-	367.18910	185.6
[M+NH4]+	386.23020	191.5
[M+K]+	407.15954	194.9
[M+H-H2O]+	351.19364	186.5
[M+HCOO]-	413.19458	197.7
[M+CH3COO]-	427.21023	211.1
[M+Na-2H]-	389.17105	189.7
[M]+	368.19583	187.6
[M]-	368.19693	187.6

Literature stripe

literature stripe

Patent stripe

patents stripe