PubChemLite - 1-hexadecanoyl-2-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine (C43H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C43H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,24,26,30,32,41H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31,33-40,44H2,1-2H3,(H,47,48)/b7-5-,13-11-,18-17-,21-20-,26-24-,32-30-/t41-/m1/s1

InChIKey

MPWUZHVZZKSTPV-MADBQMNMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

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]+	764.52248	278.2
[M+Na]+	786.50442	283.4
[M+NH4]+	781.54902	282.9
[M+K]+	802.47836	283.8
[M-H]-	762.50792	271.2
[M+Na-2H]-	784.48987	278.9
[M]+	763.51465	278.1
[M]-	763.51575	278.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.52248

278.2

[M+Na]+

786.50442

283.4

[M+NH4]+

781.54902

282.9

[M+K]+

802.47836

283.8

[M-H]-

762.50792

271.2

[M+Na-2H]-

784.48987

278.9

[M]+

763.51465

278.1

[M]-

763.51575

278.1

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

1-hexadecanoyl-2-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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