PubChemLite - 1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine (C48H99NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C48H98NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-29-31-33-35-37-39-41-48(50)56-47(46-55-57(51,52)54-44-42-49(3,4)5)45-53-43-40-38-36-34-32-30-28-23-21-19-17-15-13-11-9-7-2/h47H,6-46H2,1-5H3/p+1/t47-/m1/s1

InChIKey

UWZMUJQZEJOLID-QZNUWAOFSA-O

Compound name

2-[[(2R)-2-docosanoyloxy-3-octadecoxypropoxy]-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]+	833.72322	309.2
[M+Na]+	855.70516	308.6
[M-H]-	831.70866	296.9
[M+NH4]+	850.74976	314.4
[M+K]+	871.67910	314.4
[M+H-H2O]+	815.71320	292.8
[M+HCOO]-	877.71414	313.0
[M+CH3COO]-	891.72979	304.1
[M+Na-2H]-	853.69061	284.2
[M]+	832.71539	307.5
[M]-	832.71649	307.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

833.72322

309.2

[M+Na]+

855.70516

308.6

[M-H]-

831.70866

296.9

[M+NH4]+

850.74976

314.4

[M+K]+

871.67910

314.4

[M+H-H2O]+

815.71320

292.8

[M+HCOO]-

877.71414

313.0

[M+CH3COO]-

891.72979

304.1

[M+Na-2H]-

853.69061

284.2

[M]+

832.71539

307.5

[M]-

832.71649

307.5

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

1-octadecyl-2-docosanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe