PubChemLite - Pe(18:1(9z)/20:4(5z,8z,11z,14z)) (C43H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/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/C43H76NO8P/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/h11,13,17-19,21-22,24,28,30,41H,3-10,12,14-16,20,23,25-27,29,31-40,44H2,1-2H3,(H,47,48)/b13-11-,19-17-,21-18-,24-22-,30-28-/t41-/m1/s1

InChIKey

PECSWFQRRFRZPW-BHPGJWMBSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]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]+	766.53818	280.3
[M+Na]+	788.52012	284.9
[M-H]-	764.52362	273.2
[M+NH4]+	783.56472	285.9
[M+K]+	804.49406	285.9
[M+H-H2O]+	748.52816	270.1
[M+HCOO]-	810.52910	282.4
[M+CH3COO]-	824.54475	290.2
[M+Na-2H]-	786.50557	259.8
[M]+	765.53035	276.2
[M]-	765.53145	276.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.53818

280.3

[M+Na]+

788.52012

284.9

[M-H]-

764.52362

273.2

[M+NH4]+

783.56472

285.9

[M+K]+

804.49406

285.9

[M+H-H2O]+

748.52816

270.1

[M+HCOO]-

810.52910

282.4

[M+CH3COO]-

824.54475

290.2

[M+Na-2H]-

786.50557

259.8

[M]+

765.53035

276.2

[M]-

765.53145

276.2

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

Pe(18:1(9z)/20:4(5z,8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe