PubChemLite - 1-(7z-hexadecenoyl)-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphocholine (C44H79NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23-26,29,31,42H,6-13,15,17-19,22,27-28,30,32-41H2,1-5H3/p+1/b16-14-,21-20-,25-23-,26-24-,31-29-/t42-/m1/s1

InChIKey

ZPJMUNXMKJHRFH-NWYCBROKSA-O

Compound name

2-[[(2R)-3-[(Z)-hexadec-7-enoyl]oxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium

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]+	781.56158	285.3
[M+Na]+	803.54352	289.2
[M-H]-	779.54702	281.7
[M+NH4]+	798.58812	294.9
[M+K]+	819.51746	290.9
[M+H-H2O]+	763.55156	270.5
[M+HCOO]-	825.55250	293.0
[M+CH3COO]-	839.56815	287.2
[M+Na-2H]-	801.52897	265.4
[M]+	780.55375	283.1
[M]-	780.55485	283.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

781.56158

285.3

[M+Na]+

803.54352

289.2

[M-H]-

779.54702

281.7

[M+NH4]+

798.58812

294.9

[M+K]+

819.51746

290.9

[M+H-H2O]+

763.55156

270.5

[M+HCOO]-

825.55250

293.0

[M+CH3COO]-

839.56815

287.2

[M+Na-2H]-

801.52897

265.4

[M]+

780.55375

283.1

[M]-

780.55485

283.1

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

1-(7z-hexadecenoyl)-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe