PubChemLite - 1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholine (C40H79NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C40H78NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3,4)5)49-40(43)33-31-29-27-25-22-17-15-13-11-9-7-2/h19-20,38H,6-18,21-37H2,1-5H3/p+1/b20-19-/t38-/m1/s1

InChIKey

KIVAJCJTVPWSRJ-OQHNRNOKSA-O

Compound name

2-[hydroxy-[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropoxy]phosphoryl]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]+	733.56158	280.7
[M+Na]+	755.54352	282.8
[M-H]-	731.54702	275.2
[M+NH4]+	750.58812	289.0
[M+K]+	771.51746	284.7
[M+H-H2O]+	715.55156	266.0
[M+HCOO]-	777.55250	286.6
[M+CH3COO]-	791.56815	282.2
[M+Na-2H]-	753.52897	260.3
[M]+	732.55375	278.9
[M]-	732.55485	278.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

733.56158

280.7

[M+Na]+

755.54352

282.8

[M-H]-

731.54702

275.2

[M+NH4]+

750.58812

289.0

[M+K]+

771.51746

284.7

[M+H-H2O]+

715.55156

266.0

[M+HCOO]-

777.55250

286.6

[M+CH3COO]-

791.56815

282.2

[M+Na-2H]-

753.52897

260.3

[M]+

732.55375

278.9

[M]-

732.55485

278.9

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

1-oleoyl-2-myristoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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