PubChemLite - Pe-nme(22:2(13z,16z)/24:1(15z)) (C52H98NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C52H98NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-52(55)61-50(49-60-62(56,57)59-47-46-53-3)48-58-51(54)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2/h13,15,18-21,50,53H,4-12,14,16-17,22-49H2,1-3H3,(H,56,57)/b15-13-,20-18-,21-19-

InChIKey

RLADFLXKQMJTBN-MXLPAPOISA-N

Compound name

[1-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropan-2-yl] (Z)-tetracos-15-enoate

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]+	896.71028	317.0
[M+Na]+	918.69222	319.0
[M-H]-	894.69572	305.2
[M+NH4]+	913.73682	322.9
[M+K]+	934.66616	325.0
[M+H-H2O]+	878.70026	306.3
[M+HCOO]-	940.70120	314.6
[M+CH3COO]-	954.71685	316.1
[M+Na-2H]-	916.67767	292.0
[M]+	895.70245	315.4
[M]-	895.70355	315.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

896.71028

317.0

[M+Na]+

918.69222

319.0

[M-H]-

894.69572

305.2

[M+NH4]+

913.73682

322.9

[M+K]+

934.66616

325.0

[M+H-H2O]+

878.70026

306.3

[M+HCOO]-

940.70120

314.6

[M+CH3COO]-

954.71685

316.1

[M+Na-2H]-

916.67767

292.0

[M]+

895.70245

315.4

[M]-

895.70355

315.4

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

Pe-nme(22:2(13z,16z)/24:1(15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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