PubChemLite - Pc(18:3(9e,11e,13e)/18:3(9e,11e,13e)) (C44H77NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C44H76NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h12-23,42H,6-11,24-41H2,1-5H3/p+1/b14-12+,15-13+,18-16+,19-17+,22-20+,23-21+/t42-/m1/s1

InChIKey

GQJQPGHLMIZLHW-HYURLIJASA-O

Compound name

2-[[(2R)-2,3-bis[[(9E,11E,13E)-octadeca-9,11,13-trienoyl]oxy]propoxy]-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(18:3(9e,11e,13e)/18:3(9e,11e,13e))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe