PubChemLite - 1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine (C46H83NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCC(=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/C46H82NO8P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20-22,24-25,27,31,33,44H,6-13,15,17-19,23,26,28-30,32,34-43H2,1-5H3/p+1/b16-14-,22-20-,24-21-,27-25-,33-31-/t44-/m1/s1

InChIKey

ZAYXPDDGEIJGGW-VSDNDEBUSA-O

Compound name

2-[hydroxy-[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]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]+	809.59291	290.1
[M+Na]+	831.57485	292.7
[M+NH4]+	826.61945	267.5
[M+K]+	847.54879	299.3
[M-H]-	807.57835	284.8
[M+Na-2H]-	829.56030	277.8
[M]+	808.58508	290.5
[M]-	808.58618	290.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

809.59291

290.1

[M+Na]+

831.57485

292.7

[M+NH4]+

826.61945

267.5

[M+K]+

847.54879

299.3

[M-H]-

807.57835

284.8

[M+Na-2H]-

829.56030

277.8

[M]+

808.58508

290.5

[M]-

808.58618

290.5

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

1-oleoyl-2-arachidonoyl-sn-glycero-3-phosphocholine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe