PubChemLite - Pc(22:1(13z)/18:4(6z,9z,12z,15z)) (C48H87NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C48H86NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h9,11,15,17,20-22,26,31,33,46H,6-8,10,12-14,16,18-19,23-25,27-30,32,34-45H2,1-5H3/p+1/b11-9-,17-15-,22-20-,26-21-,33-31-/t46-/m1/s1

InChIKey

UCKDHIBTSOLZAW-OMGITNNSSA-O

Compound name

2-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	837.62422	296.1
[M+Na]+	859.60616	298.4
[M+NH4]+	854.65076	274.0
[M+K]+	875.58010	304.8
[M-H]-	835.60966	258.2
[M+Na-2H]-	857.59161	283.2
[M]+	836.61639	296.2
[M]-	836.61749	296.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.62422

296.1

[M+Na]+

859.60616

298.4

[M+NH4]+

854.65076

274.0

[M+K]+

875.58010

304.8

[M-H]-

835.60966

258.2

[M+Na-2H]-

857.59161

283.2

[M]+

836.61639

296.2

[M]-

836.61749

296.2

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

Pc(22:1(13z)/18:4(6z,9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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