CID 17786797

Schembl6338122

Structural Information

Molecular Formula

C₂₂H₄₅O₇P

SMILES

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

InChI

InChI=1S/C22H45O7P/c1-20(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-22(24)28-18-21(23)19-29-30(25,26)27/h20-21,23H,3-19H2,1-2H3,(H2,25,26,27)

InChIKey

SOIQXDWRWSMZNF-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-phosphonooxypropyl) 17-methyloctadecanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 452.29028 Da
Monoisotopic Mass: 6.4
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]+	453.29756	212.5
[M+Na]+	475.27950	214.9
[M-H]-	451.28300	205.4
[M+NH4]+	470.32410	213.4
[M+K]+	491.25344	211.5
[M+H-H2O]+	435.28754	203.4
[M+HCOO]-	497.28848	217.4
[M+CH3COO]-	511.30413	228.5
[M+Na-2H]-	473.26495	197.5
[M]+	452.28973	209.3
[M]-	452.29083	209.3

Literature stripe

literature stripe

Patent stripe

patents stripe