PubChemLite - Phospholipids egg (C40H81NO8PS2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCSCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CSCCCCCCCCCCCCCC

InChI

InChI=1S/C40H80NO8PS2/c1-6-8-10-12-14-16-18-20-22-24-26-28-32-51-36-39(42)46-34-38(35-48-50(44,45)47-31-30-41(3,4)5)49-40(43)37-52-33-29-27-25-23-21-19-17-15-13-11-9-7-2/h38H,6-37H2,1-5H3/p+1/t38-/m1/s1

InChIKey

ZZWQHNRGJQENEP-KXQOOQHDSA-O

Compound name

2-[[(2R)-2,3-bis[(2-tetradecylsulfanylacetyl)oxy]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]+	799.52138	305.2
[M+Na]+	821.50332	302.2
[M-H]-	797.50682	291.8
[M+NH4]+	816.54792	310.6
[M+K]+	837.47726	307.1
[M+H-H2O]+	781.51136	289.6
[M+HCOO]-	843.51230	306.9
[M+CH3COO]-	857.52795	288.4
[M+Na-2H]-	819.48877	280.6
[M]+	798.51355	305.7
[M]-	798.51465	305.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

799.52138

305.2

[M+Na]+

821.50332

302.2

[M-H]-

797.50682

291.8

[M+NH4]+

816.54792

310.6

[M+K]+

837.47726

307.1

[M+H-H2O]+

781.51136

289.6

[M+HCOO]-

843.51230

306.9

[M+CH3COO]-

857.52795

288.4

[M+Na-2H]-

819.48877

280.6

[M]+

798.51355

305.7

[M]-

798.51465

305.7

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

Phospholipids egg

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe