PubChemLite - Pe-nme(20:0/22:2(13z,16z)) (C48H92NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C48H92NO8P/c1-4-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49-3)44-54-47(50)40-38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-5-2/h12,14,18,20,46,49H,4-11,13,15-17,19,21-45H2,1-3H3,(H,52,53)/b14-12-,20-18-

InChIKey

DVYYCRFGEFWHHQ-MLWYYCKJSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-icosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

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]+	842.66335	307.0
[M+Na]+	864.64529	309.1
[M-H]-	840.64879	296.0
[M+NH4]+	859.68989	312.7
[M+K]+	880.61923	313.9
[M+H-H2O]+	824.65333	296.6
[M+HCOO]-	886.65427	305.3
[M+CH3COO]-	900.66992	307.1
[M+Na-2H]-	862.63074	282.9
[M]+	841.65552	305.0
[M]-	841.65662	305.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

842.66335

307.0

[M+Na]+

864.64529

309.1

[M-H]-

840.64879

296.0

[M+NH4]+

859.68989

312.7

[M+K]+

880.61923

313.9

[M+H-H2O]+

824.65333

296.6

[M+HCOO]-

886.65427

305.3

[M+CH3COO]-

900.66992

307.1

[M+Na-2H]-

862.63074

282.9

[M]+

841.65552

305.0

[M]-

841.65662

305.0

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

Pe-nme(20:0/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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