PubChemLite - Pc(20:5(5z,8z,11z,14z,17z)/22:5(7z,10z,13z,16z,19z)) (C50H81NO8P)

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C50H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27-28,30-31,33-34,36,48H,6-7,12-13,18-19,24,26,29,32,35,37-47H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,30-28-,33-31-,36-34-/t48-/m1/s1

InChIKey

KJZGPYYLCQSOIZ-IHSLHUTLSA-O

Compound name

2-[[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropoxy]-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]+	855.57728	295.5
[M+Na]+	877.55922	301.2
[M-H]-	853.56272	293.7
[M+NH4]+	872.60382	306.6
[M+K]+	893.53316	303.1
[M+H-H2O]+	837.56726	280.3
[M+HCOO]-	899.56820	304.9
[M+CH3COO]-	913.58385	296.1
[M+Na-2H]-	875.54467	275.7
[M]+	854.56945	292.8
[M]-	854.57055	292.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.57728

295.5

[M+Na]+

877.55922

301.2

[M-H]-

853.56272

293.7

[M+NH4]+

872.60382

306.6

[M+K]+

893.53316

303.1

[M+H-H2O]+

837.56726

280.3

[M+HCOO]-

899.56820

304.9

[M+CH3COO]-

913.58385

296.1

[M+Na-2H]-

875.54467

275.7

[M]+

854.56945

292.8

[M]-

854.57055

292.8

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

Pc(20:5(5z,8z,11z,14z,17z)/22:5(7z,10z,13z,16z,19z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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