PubChemLite - Ps(22:1(11z)/22:1(11z)) (C50H94NO10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC

InChI

InChI=1S/C50H94NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(52)58-43-46(44-59-62(56,57)60-45-47(51)50(54)55)61-49(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21-24,46-47H,3-20,25-45,51H2,1-2H3,(H,54,55)(H,56,57)/b23-21-,24-22-/t46-,47+/m1/s1

InChIKey

NSQLUVJLFRVMJK-IVWIVTEPSA-N

Compound name

(2S)-2-amino-3-[[(2R)-2,3-bis[[(Z)-docos-11-enoyl]oxy]propoxy]-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]+	900.66884	309.0
[M+Na]+	922.65078	310.1
[M-H]-	898.65428	301.2
[M+NH4]+	917.69538	316.3
[M+K]+	938.62472	315.9
[M+H-H2O]+	882.65882	298.3
[M+HCOO]-	944.65976	299.9
[M+CH3COO]-	958.67541	313.1
[M+Na-2H]-	920.63623	284.7
[M]+	899.66101	307.6
[M]-	899.66211	307.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

900.66884

309.0

[M+Na]+

922.65078

310.1

[M-H]-

898.65428

301.2

[M+NH4]+

917.69538

316.3

[M+K]+

938.62472

315.9

[M+H-H2O]+

882.65882

298.3

[M+HCOO]-

944.65976

299.9

[M+CH3COO]-

958.67541

313.1

[M+Na-2H]-

920.63623

284.7

[M]+

899.66101

307.6

[M]-

899.66211

307.6

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

Ps(22:1(11z)/22:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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