PubChemLite - [(2s)-2-(12-methoxydodecanoyloxy)-3-phosphonooxypropyl] 12-methoxydodecanoate (C29H57O10P)

Structural Information

Molecular Formula

SMILES

COCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCOC

InChI

InChI=1S/C29H57O10P/c1-35-23-19-15-11-7-3-5-9-13-17-21-28(30)37-25-27(26-38-40(32,33)34)39-29(31)22-18-14-10-6-4-8-12-16-20-24-36-2/h27H,3-26H2,1-2H3,(H2,32,33,34)/t27-/m0/s1

InChIKey

CONGBQWZYAQGJB-MHZLTWQESA-N

Compound name

[(2S)-2-(12-methoxydodecanoyloxy)-3-phosphonooxypropyl] 12-methoxydodecanoate

Related CIDs

2D Structure

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]+	597.37624	249.2
[M+Na]+	619.35818	250.3
[M-H]-	595.36168	242.4
[M+NH4]+	614.40278	254.6
[M+K]+	635.33212	248.9
[M+H-H2O]+	579.36622	240.7
[M+HCOO]-	641.36716	253.4
[M+CH3COO]-	655.38281	254.9
[M+Na-2H]-	617.34363	230.6
[M]+	596.36841	248.2
[M]-	596.36951	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.37624

249.2

[M+Na]+

619.35818

250.3

[M-H]-

595.36168

242.4

[M+NH4]+

614.40278

254.6

[M+K]+

635.33212

248.9

[M+H-H2O]+

579.36622

240.7

[M+HCOO]-

641.36716

253.4

[M+CH3COO]-

655.38281

254.9

[M+Na-2H]-

617.34363

230.6

[M]+

596.36841

248.2

[M]-

596.36951

248.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[(2s)-2-(12-methoxydodecanoyloxy)-3-phosphonooxypropyl] 12-methoxydodecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe