PubChemLite - Pe-nme2(16:1(9z)/15:0) (C38H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OCCN(C)C

InChI

InChI=1S/C38H74NO8P/c1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39(3)4)47-38(41)31-29-27-25-23-20-18-16-14-12-10-8-6-2/h15,17,36H,5-14,16,18-35H2,1-4H3,(H,42,43)/b17-15-

InChIKey

OWYIWNJPLSHARW-ICFOKQHNSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate

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]+	704.52248	278.9
[M+Na]+	726.50442	283.7
[M-H]-	702.50792	272.9
[M+NH4]+	721.54902	288.3
[M+K]+	742.47836	285.2
[M+H-H2O]+	686.51246	271.2
[M+HCOO]-	748.51340	279.5
[M+CH3COO]-	762.52905	284.9
[M+Na-2H]-	724.48987	259.6
[M]+	703.51465	277.7
[M]-	703.51575	277.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.52248

278.9

[M+Na]+

726.50442

283.7

[M-H]-

702.50792

272.9

[M+NH4]+

721.54902

288.3

[M+K]+

742.47836

285.2

[M+H-H2O]+

686.51246

271.2

[M+HCOO]-

748.51340

279.5

[M+CH3COO]-

762.52905

284.9

[M+Na-2H]-

724.48987

259.6

[M]+

703.51465

277.7

[M]-

703.51575

277.7

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

Pe-nme2(16:1(9z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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