CID 3246972

1-tridecanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula

C₂₁H₄₅NO₇P

SMILES

CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)O

InChI

InChI=1S/C21H44NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-21(24)27-18-20(23)19-29-30(25,26)28-17-16-22(2,3)4/h20,23H,5-19H2,1-4H3/p+1/t20-/m1/s1

InChIKey

WNRCJJWBAXNAPE-HXUWFJFHSA-O

Compound name

2-[hydroxy-[(2R)-2-hydroxy-3-tridecanoyloxypropoxy]phosphoryl]oxyethyl-trimethylazanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 74
Patents: 454.29337 Da
Monoisotopic Mass: 4.0
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]+	455.300646	215.4
[M+Na]+	477.282588	219.1
[M-H]-	453.286094	212.9
[M+NH4]+	472.327193	219.0
[M+K]+	493.256528	213.5
[M+H-H2O]+	437.290630	200.9
[M+HCOO]-	499.291571	228.3
[M+CH3COO]-	513.307221	227.5
[M+Na-2H]-	475.268036	201.3
[M]+	454.29282142	212.2
[M]-	454.29391858	212.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe