PubChemLite - Pc(18:2(9z,12z)/13:0) (C39H75NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C

InChI

InChI=1S/C39H74NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-38(41)45-35-37(36-47-49(43,44)46-34-33-40(3,4)5)48-39(42)32-30-28-26-23-17-15-13-11-9-7-2/h14,16,19-20,37H,6-13,15,17-18,21-36H2,1-5H3/p+1/b16-14-,20-19-/t37-/m1/s1

InChIKey

RFJWWQWWVQESGK-HFWMYYSASA-O

Compound name

2-[hydroxy-[(2R)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tridecanoyloxypropoxy]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]+	717.53028	275.2
[M+Na]+	739.51222	278.2
[M-H]-	715.51572	270.9
[M+NH4]+	734.55682	283.9
[M+K]+	755.48616	279.2
[M+H-H2O]+	699.52026	260.7
[M+HCOO]-	761.52120	282.4
[M+CH3COO]-	775.53685	278.1
[M+Na-2H]-	737.49767	255.7
[M]+	716.52245	273.2
[M]-	716.52355	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

717.53028

275.2

[M+Na]+

739.51222

278.2

[M-H]-

715.51572

270.9

[M+NH4]+

734.55682

283.9

[M+K]+

755.48616

279.2

[M+H-H2O]+

699.52026

260.7

[M+HCOO]-

761.52120

282.4

[M+CH3COO]-

775.53685

278.1

[M+Na-2H]-

737.49767

255.7

[M]+

716.52245

273.2

[M]-

716.52355

273.2

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

Pc(18:2(9z,12z)/13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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