PubChemLite - Pe(18:0/20:4(5z,8z,11z,14z)) (C43H78NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(46)52-41(40-51-53(47,48)50-38-37-44)39-49-42(45)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,41H,3-10,12,14-16,18,20-21,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,24-22-,30-28-/t41-/m1/s1

InChIKey

ANRKEHNWXKCXDB-BHFWLYLHSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecanoyloxypropan-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]+	768.55378	282.1
[M+Na]+	790.53572	286.2
[M-H]-	766.53922	274.3
[M+NH4]+	785.58032	287.5
[M+K]+	806.50966	287.6
[M+H-H2O]+	750.54376	271.9
[M+HCOO]-	812.54470	283.4
[M+CH3COO]-	826.56035	291.4
[M+Na-2H]-	788.52117	261.1
[M]+	767.54595	278.2
[M]-	767.54705	278.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.55378

282.1

[M+Na]+

790.53572

286.2

[M-H]-

766.53922

274.3

[M+NH4]+

785.58032

287.5

[M+K]+

806.50966

287.6

[M+H-H2O]+

750.54376

271.9

[M+HCOO]-

812.54470

283.4

[M+CH3COO]-

826.56035

291.4

[M+Na-2H]-

788.52117

261.1

[M]+

767.54595

278.2

[M]-

767.54705

278.2

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

Pe(18:0/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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