PubChemLite - 1-hexadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine (C41H74NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H74NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,39H,3-10,12,14-16,19,21,23-25,27,29-38,42H2,1-2H3,(H,45,46)/b13-11-,18-17-,22-20-,28-26-/t39-/m1/s1

InChIKey

DRIVXEVMDWCWLI-CAQMIEAISA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	740.52248	275.8
[M+Na]+	762.50442	280.2
[M-H]-	738.50792	268.7
[M+NH4]+	757.54902	281.2
[M+K]+	778.47836	280.8
[M+H-H2O]+	722.51246	265.8
[M+HCOO]-	784.51340	277.9
[M+CH3COO]-	798.52905	286.1
[M+Na-2H]-	760.48987	255.6
[M]+	739.51465	271.7
[M]-	739.51575	271.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.52248

275.8

[M+Na]+

762.50442

280.2

[M-H]-

738.50792

268.7

[M+NH4]+

757.54902

281.2

[M+K]+

778.47836

280.8

[M+H-H2O]+

722.51246

265.8

[M+HCOO]-

784.51340

277.9

[M+CH3COO]-

798.52905

286.1

[M+Na-2H]-

760.48987

255.6

[M]+

739.51465

271.7

[M]-

739.51575

271.7

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

1-hexadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe