PubChemLite - Ps(22:0/20:0) (C48H94NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C48H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-46(50)56-41-44(42-57-60(54,55)58-43-45(49)48(52)53)59-47(51)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h44-45H,3-43,49H2,1-2H3,(H,52,53)(H,54,55)/t44-,45+/m1/s1

InChIKey

QZPUBZYXUURWHU-UVTBUIGASA-N

Compound name

(2S)-2-amino-3-[[(2R)-3-docosanoyloxy-2-icosanoyloxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

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]+	876.66884	307.4
[M+Na]+	898.65078	307.7
[M-H]-	874.65428	298.8
[M+NH4]+	893.69538	314.1
[M+K]+	914.62472	313.6
[M+H-H2O]+	858.65882	296.8
[M+HCOO]-	920.65976	297.3
[M+CH3COO]-	934.67541	310.3
[M+Na-2H]-	896.63623	282.8
[M]+	875.66101	306.0
[M]-	875.66211	306.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

876.66884

307.4

[M+Na]+

898.65078

307.7

[M-H]-

874.65428

298.8

[M+NH4]+

893.69538

314.1

[M+K]+

914.62472

313.6

[M+H-H2O]+

858.65882

296.8

[M+HCOO]-

920.65976

297.3

[M+CH3COO]-

934.67541

310.3

[M+Na-2H]-

896.63623

282.8

[M]+

875.66101

306.0

[M]-

875.66211

306.0

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

Ps(22:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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