PubChemLite - Pa(21:0/21:0) (C45H89O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C45H89O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(46)51-41-43(42-52-54(48,49)50)53-45(47)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h43H,3-42H2,1-2H3,(H2,48,49,50)/t43-/m1/s1

InChIKey

LNBLSNHHUJXZAB-VZUYHUTRSA-N

Compound name

[(2R)-2-henicosanoyloxy-3-phosphonooxypropyl] henicosanoate

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]+	789.63678	294.3
[M+Na]+	811.61872	293.6
[M-H]-	787.62222	280.1
[M+NH4]+	806.66332	297.9
[M+K]+	827.59266	299.2
[M+H-H2O]+	771.62676	283.9
[M+HCOO]-	833.62770	292.4
[M+CH3COO]-	847.64335	294.4
[M+Na-2H]-	809.60417	270.2
[M]+	788.62895	293.3
[M]-	788.63005	293.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

789.63678

294.3

[M+Na]+

811.61872

293.6

[M-H]-

787.62222

280.1

[M+NH4]+

806.66332

297.9

[M+K]+

827.59266

299.2

[M+H-H2O]+

771.62676

283.9

[M+HCOO]-

833.62770

292.4

[M+CH3COO]-

847.64335

294.4

[M+Na-2H]-

809.60417

270.2

[M]+

788.62895

293.3

[M]-

788.63005

293.3

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

Pa(21:0/21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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