PubChemLite - Pc(18:1(11z)/20:2(11z,14z)) (C46H87NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H86NO8P/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/h14,16-17,19-20,22,44H,6-13,15,18,21,23-43H2,1-5H3/p+1/b16-14-,19-17-,22-20-/t44-/m1/s1

InChIKey

MLMXSUWPTPCRLG-HYYWERRFSA-O

Compound name

2-[hydroxy-[(2R)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-octadec-11-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]+	813.62422	294.2
[M+Na]+	835.60616	296.3
[M+NH4]+	830.65076	271.6
[M+K]+	851.58010	301.9
[M-H]-	811.60966	288.4
[M+Na-2H]-	833.59161	281.2
[M]+	812.61639	294.1
[M]-	812.61749	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

813.62422

294.2

[M+Na]+

835.60616

296.3

[M+NH4]+

830.65076

271.6

[M+K]+

851.58010

301.9

[M-H]-

811.60966

288.4

[M+Na-2H]-

833.59161

281.2

[M]+

812.61639

294.1

[M]-

812.61749

294.1

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

Pc(18:1(11z)/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe