PubChemLite - Pe(18:2(9z,12z)/20:4(5z,8z,11z,14z)) (C43H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=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/C43H74NO8P/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/h11-14,17-19,21-22,24,28,30,41H,3-10,15-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1

InChIKey

LFGBKOUQHCWBQI-BZGLIJSBSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-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]+	764.52248	278.5
[M+Na]+	786.50442	283.8
[M-H]-	762.50792	272.3
[M+NH4]+	781.54902	284.5
[M+K]+	802.47836	284.3
[M+H-H2O]+	746.51246	268.4
[M+HCOO]-	808.51340	281.5
[M+CH3COO]-	822.52905	289.0
[M+Na-2H]-	784.48987	258.5
[M]+	763.51465	274.2
[M]-	763.51575	274.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

764.52248

278.5

[M+Na]+

786.50442

283.8

[M-H]-

762.50792

272.3

[M+NH4]+

781.54902

284.5

[M+K]+

802.47836

284.3

[M+H-H2O]+

746.51246

268.4

[M+HCOO]-

808.51340

281.5

[M+CH3COO]-

822.52905

289.0

[M+Na-2H]-

784.48987

258.5

[M]+

763.51465

274.2

[M]-

763.51575

274.2

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

Pe(18:2(9z,12z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe