PubChemLite - 1,2-didocosanoyl-sn-glycero-3-phosphocholine (C52H105NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C52H104NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h50H,6-49H2,1-5H3/p+1/t50-/m1/s1

InChIKey

HRTBOPUWPUXROO-VCZQVZGSSA-O

Compound name

2-[[(2R)-2,3-di(docosanoyloxy)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]+	903.76503	320.6
[M+Na]+	925.74697	319.9
[M-H]-	901.75047	309.8
[M+NH4]+	920.79157	328.4
[M+K]+	941.72091	327.3
[M+H-H2O]+	885.75501	304.7
[M+HCOO]-	947.75595	321.1
[M+CH3COO]-	961.77160	314.4
[M+Na-2H]-	923.73242	295.1
[M]+	902.75720	320.2
[M]-	902.75830	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

903.76503

320.6

[M+Na]+

925.74697

319.9

[M-H]-

901.75047

309.8

[M+NH4]+

920.79157

328.4

[M+K]+

941.72091

327.3

[M+H-H2O]+

885.75501

304.7

[M+HCOO]-

947.75595

321.1

[M+CH3COO]-

961.77160

314.4

[M+Na-2H]-

923.73242

295.1

[M]+

902.75720

320.2

[M]-

902.75830

320.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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