PubChemLite - Pe-nme2(18:3(6z,9z,12z)/15:0) (C40H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C40H74NO8P/c1-5-7-9-11-13-15-17-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41(3)4)49-40(43)33-31-29-27-25-22-18-16-14-12-10-8-6-2/h13,15,19-20,23-24,38H,5-12,14,16-18,21-22,25-37H2,1-4H3,(H,44,45)/b15-13-,20-19-,24-23-

InChIKey

JUSVPIWYGXPCAO-ALGFGKNXSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

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]+	728.52248	281.7
[M+Na]+	750.50442	287.3
[M-H]-	726.50792	276.6
[M+NH4]+	745.54902	291.7
[M+K]+	766.47836	288.7
[M+H-H2O]+	710.51246	273.9
[M+HCOO]-	772.51340	283.2
[M+CH3COO]-	786.52905	287.7
[M+Na-2H]-	748.48987	262.5
[M]+	727.51465	280.2
[M]-	727.51575	280.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.52248

281.7

[M+Na]+

750.50442

287.3

[M-H]-

726.50792

276.6

[M+NH4]+

745.54902

291.7

[M+K]+

766.47836

288.7

[M+H-H2O]+

710.51246

273.9

[M+HCOO]-

772.51340

283.2

[M+CH3COO]-

786.52905

287.7

[M+Na-2H]-

748.48987

262.5

[M]+

727.51465

280.2

[M]-

727.51575

280.2

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

Pe-nme2(18:3(6z,9z,12z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe