PubChemLite - Pe-nme(14:0/20:2(11z,14z)) (C40H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C40H76NO8P/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-33-40(43)49-38(37-48-50(44,45)47-35-34-41-3)36-46-39(42)32-30-28-26-24-22-15-13-11-9-7-5-2/h12,14,17-18,38,41H,4-11,13,15-16,19-37H2,1-3H3,(H,44,45)/b14-12-,18-17-

InChIKey

SPQTUGUEBYYZRE-XZXDJJJYSA-N

Compound name

[1-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	730.53818	281.9
[M+Na]+	752.52012	285.3
[M-H]-	728.52362	273.9
[M+NH4]+	747.56472	287.6
[M+K]+	768.49406	286.8
[M+H-H2O]+	712.52816	272.2
[M+HCOO]-	774.52910	283.2
[M+CH3COO]-	788.54475	286.2
[M+Na-2H]-	750.50557	260.8
[M]+	729.53035	279.0
[M]-	729.53145	279.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

730.53818

281.9

[M+Na]+

752.52012

285.3

[M-H]-

728.52362

273.9

[M+NH4]+

747.56472

287.6

[M+K]+

768.49406

286.8

[M+H-H2O]+

712.52816

272.2

[M+HCOO]-

774.52910

283.2

[M+CH3COO]-

788.54475

286.2

[M+Na-2H]-

750.50557

260.8

[M]+

729.53035

279.0

[M]-

729.53145

279.0

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

Pe-nme(14:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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