PubChemLite - Pe-nme(18:0/14:1(9z)) (C38H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C38H74NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h11,13,36,39H,4-10,12,14-35H2,1-3H3,(H,42,43)/b13-11-

InChIKey

XOFLXMKVKUGUSP-QBFSEMIESA-N

Compound name

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

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(18:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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