PubChemLite - Pc(p-18:1(11z)/24:1(15z)) (C50H97NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C50H96NO7P/c1-6-8-10-12-14-16-18-20-22-24-25-26-27-28-29-31-33-35-37-39-41-43-50(52)58-49(48-57-59(53,54)56-46-44-51(3,4)5)47-55-45-42-40-38-36-34-32-30-23-21-19-17-15-13-11-9-7-2/h17,19-20,22,42,45,49H,6-16,18,21,23-41,43-44,46-48H2,1-5H3/p+1/b19-17-,22-20-,45-42-/t49-/m1/s1

InChIKey

JSYLSPXKJLUURP-AGCBSNCXSA-O

Compound name

2-[hydroxy-[(2R)-3-[(1Z,11Z)-octadeca-1,11-dienoxy]-2-[(Z)-tetracos-15-enoyl]oxypropoxy]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]+	855.70754	308.2
[M+Na]+	877.68948	309.1
[M-H]-	853.69298	297.6
[M+NH4]+	872.73408	314.3
[M+K]+	893.66342	314.3
[M+H-H2O]+	837.69752	291.8
[M+HCOO]-	899.69846	313.8
[M+CH3COO]-	913.71411	305.2
[M+Na-2H]-	875.67493	284.1
[M]+	854.69971	306.1
[M]-	854.70081	306.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.70754

308.2

[M+Na]+

877.68948

309.1

[M-H]-

853.69298

297.6

[M+NH4]+

872.73408

314.3

[M+K]+

893.66342

314.3

[M+H-H2O]+

837.69752

291.8

[M+HCOO]-

899.69846

313.8

[M+CH3COO]-

913.71411

305.2

[M+Na-2H]-

875.67493

284.1

[M]+

854.69971

306.1

[M]-

854.70081

306.1

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

Pc(p-18:1(11z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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