PubChemLite - Pc(22:5(4z,7z,10z,13z,16z)/14:1(9z)) (C44H77NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-26-17-15-13-11-9-7-2/h13-16,19-20,22-23,25,27,30,32,42H,6-12,17-18,21,24,26,28-29,31,33-41H2,1-5H3/p+1/b15-13-,16-14-,20-19-,23-22-,27-25-,32-30-/t42-/m1/s1

InChIKey

XGLZBINKZRQAPD-OTMYLMJASA-O

Compound name

2-[[(2R)-3-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(Z)-tetradec-9-enoyl]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]+	779.54598	283.5
[M+Na]+	801.52792	288.0
[M-H]-	777.53142	280.7
[M+NH4]+	796.57252	293.4
[M+K]+	817.50186	289.2
[M+H-H2O]+	761.53596	268.7
[M+HCOO]-	823.53690	292.0
[M+CH3COO]-	837.55255	285.8
[M+Na-2H]-	799.51337	264.1
[M]+	778.53815	281.1
[M]-	778.53925	281.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

779.54598

283.5

[M+Na]+

801.52792

288.0

[M-H]-

777.53142

280.7

[M+NH4]+

796.57252

293.4

[M+K]+

817.50186

289.2

[M+H-H2O]+

761.53596

268.7

[M+HCOO]-

823.53690

292.0

[M+CH3COO]-

837.55255

285.8

[M+Na-2H]-

799.51337

264.1

[M]+

778.53815

281.1

[M]-

778.53925

281.1

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

Pc(22:5(4z,7z,10z,13z,16z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe