PubChemLite - Pa(16:0/20:0) (C39H77O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C39H77O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)44)35-45-38(40)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37H,3-36H2,1-2H3,(H2,42,43,44)/t37-/m1/s1

InChIKey

MNVMSCIWUXXDOR-DIPNUNPCSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-phosphonooxypropan-2-yl] 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]+	705.54288	274.8
[M+Na]+	727.52482	275.2
[M-H]-	703.52832	263.0
[M+NH4]+	722.56942	278.6
[M+K]+	743.49876	278.3
[M+H-H2O]+	687.53286	265.0
[M+HCOO]-	749.53380	275.3
[M+CH3COO]-	763.54945	278.6
[M+Na-2H]-	725.51027	253.1
[M]+	704.53505	273.3
[M]-	704.53615	273.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

705.54288

274.8

[M+Na]+

727.52482

275.2

[M-H]-

703.52832

263.0

[M+NH4]+

722.56942

278.6

[M+K]+

743.49876

278.3

[M+H-H2O]+

687.53286

265.0

[M+HCOO]-

749.53380

275.3

[M+CH3COO]-

763.54945

278.6

[M+Na-2H]-

725.51027

253.1

[M]+

704.53505

273.3

[M]-

704.53615

273.3

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

Pa(16:0/20:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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