PubChemLite - 1,2-diheneicosanoyl-sn-glycero-3-phosphocholine (C50H101NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H100NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h48H,6-47H2,1-5H3/p+1/t48-/m1/s1

InChIKey

QFFSGJSMHPWZOB-QSCHNALKSA-O

Compound name

2-[[(2R)-2,3-di(henicosanoyloxy)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]+	875.73378	314.5
[M+Na]+	897.71572	314.2
[M-H]-	873.71922	304.5
[M+NH4]+	892.76032	322.4
[M+K]+	913.68966	320.8
[M+H-H2O]+	857.72376	298.8
[M+HCOO]-	919.72470	315.8
[M+CH3COO]-	933.74035	309.5
[M+Na-2H]-	895.70117	289.7
[M]+	874.72595	313.9
[M]-	874.72705	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

875.73378

314.5

[M+Na]+

897.71572

314.2

[M-H]-

873.71922

304.5

[M+NH4]+

892.76032

322.4

[M+K]+

913.68966

320.8

[M+H-H2O]+

857.72376

298.8

[M+HCOO]-

919.72470

315.8

[M+CH3COO]-

933.74035

309.5

[M+Na-2H]-

895.70117

289.7

[M]+

874.72595

313.9

[M]-

874.72705

313.9

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

1,2-diheneicosanoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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