PubChemLite - Pe-nme(20:0/14:1(9z)) (C40H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H78NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41-3)49-40(43)33-31-29-27-25-22-15-13-11-9-7-5-2/h11,13,38,41H,4-10,12,14-37H2,1-3H3,(H,44,45)/b13-11-

InChIKey

NERGNSFITQQTCN-QBFSEMIESA-N

Compound name

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

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]+	732.55378	284.0
[M+Na]+	754.53572	286.8
[M-H]-	730.53922	275.1
[M+NH4]+	749.58032	289.4
[M+K]+	770.50966	288.7
[M+H-H2O]+	714.54376	274.2
[M+HCOO]-	776.54470	284.5
[M+CH3COO]-	790.56035	287.5
[M+Na-2H]-	752.52117	262.4
[M]+	731.54595	281.3
[M]-	731.54705	281.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

732.55378

284.0

[M+Na]+

754.53572

286.8

[M-H]-

730.53922

275.1

[M+NH4]+

749.58032

289.4

[M+K]+

770.50966

288.7

[M+H-H2O]+

714.54376

274.2

[M+HCOO]-

776.54470

284.5

[M+CH3COO]-

790.56035

287.5

[M+Na-2H]-

752.52117

262.4

[M]+

731.54595

281.3

[M]-

731.54705

281.3

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

Pe-nme(20:0/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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