PubChemLite - Pc(o-16:0/18:3(6z,9z,12z)) (C42H81NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C42H80NO7P/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-42(44)50-41(40-49-51(45,46)48-38-36-43(3,4)5)39-47-37-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h14,16,20,22,25,27,41H,6-13,15,17-19,21,23-24,26,28-40H2,1-5H3/p+1/b16-14-,22-20-,27-25-/t41-/m1/s1

InChIKey

QEWRXEALGMKRGP-MZWPLUPDSA-O

Compound name

2-[[(2R)-3-hexadecoxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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]+	743.58238	282.9
[M+Na]+	765.56432	285.2
[M+NH4]+	760.60892	256.4
[M+K]+	781.53826	290.7
[M-H]-	741.56782	276.9
[M+Na-2H]-	763.54977	270.8
[M]+	742.57455	282.7
[M]-	742.57565	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.58238

282.9

[M+Na]+

765.56432

285.2

[M+NH4]+

760.60892

256.4

[M+K]+

781.53826

290.7

[M-H]-

741.56782

276.9

[M+Na-2H]-

763.54977

270.8

[M]+

742.57455

282.7

[M]-

742.57565

282.7

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

Pc(o-16:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe