PubChemLite - Chebi:142747 (C29H59NO9P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H58NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-28(32)36-25-27(39-29(33)21-18-19-23-31)26-38-40(34,35)37-24-22-30(2,3)4/h27,31H,5-26H2,1-4H3/p+1/t27-/m1/s1

InChIKey

SDMRQBYTTVCDFR-HHHXNRCGSA-O

Compound name

2-[[(2R)-3-hexadecanoyloxy-2-(5-hydroxypentanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	597.40004	246.6
[M+Na]+	619.38198	248.6
[M-H]-	595.38548	244.5
[M+NH4]+	614.42658	253.2
[M+K]+	635.35592	246.3
[M+H-H2O]+	579.39002	231.9
[M+HCOO]-	641.39096	254.3
[M+CH3COO]-	655.40661	253.1
[M+Na-2H]-	617.36743	229.2
[M]+	596.39221	243.8
[M]-	596.39331	243.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.40004

246.6

[M+Na]+

619.38198

248.6

[M-H]-

595.38548

244.5

[M+NH4]+

614.42658

253.2

[M+K]+

635.35592

246.3

[M+H-H2O]+

579.39002

231.9

[M+HCOO]-

641.39096

254.3

[M+CH3COO]-

655.40661

253.1

[M+Na-2H]-

617.36743

229.2

[M]+

596.39221

243.8

[M]-

596.39331

243.8

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

Chebi:142747

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe