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

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

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

InChIKey

HHJZVMIJMZTDJC-ICFOKQHNSA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] hexadecanoate

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	277.4
[M+Na]+	726.50442	280.6
[M-H]-	702.50792	269.4
[M+NH4]+	721.54902	282.9
[M+K]+	742.47836	281.7
[M+H-H2O]+	686.51246	267.9
[M+HCOO]-	748.51340	278.7
[M+CH3COO]-	762.52905	282.1
[M+Na-2H]-	724.48987	256.7
[M]+	703.51465	274.6
[M]-	703.51575	274.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

704.52248

277.4

[M+Na]+

726.50442

280.6

[M-H]-

702.50792

269.4

[M+NH4]+

721.54902

282.9

[M+K]+

742.47836

281.7

[M+H-H2O]+

686.51246

267.9

[M+HCOO]-

748.51340

278.7

[M+CH3COO]-

762.52905

282.1

[M+Na-2H]-

724.48987

256.7

[M]+

703.51465

274.6

[M]-

703.51575

274.6

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

Pe-nme(16:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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