PubChemLite - Pa(22:0/16:1(9z)) (C41H79O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C41H79O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h14,16,39H,3-13,15,17-38H2,1-2H3,(H2,44,45,46)/b16-14-/t39-/m1/s1

InChIKey

NTTOSVVIJQURJW-QRMPNUHKSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-phosphonooxypropyl] docosanoate

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]+	731.55858	279.2
[M+Na]+	753.54052	279.8
[M-H]-	729.54402	267.4
[M+NH4]+	748.58512	283.2
[M+K]+	769.51446	283.2
[M+H-H2O]+	713.54856	269.2
[M+HCOO]-	775.54950	279.7
[M+CH3COO]-	789.56515	282.7
[M+Na-2H]-	751.52597	257.2
[M]+	730.55075	277.6
[M]-	730.55185	277.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.55858

279.2

[M+Na]+

753.54052

279.8

[M-H]-

729.54402

267.4

[M+NH4]+

748.58512

283.2

[M+K]+

769.51446

283.2

[M+H-H2O]+

713.54856

269.2

[M+HCOO]-

775.54950

279.7

[M+CH3COO]-

789.56515

282.7

[M+Na-2H]-

751.52597

257.2

[M]+

730.55075

277.6

[M]-

730.55185

277.6

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

Pa(22:0/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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