PubChemLite - Pe(18:1(9z)/22:0) (C45H88NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C45H88NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23,43H,3-17,19-22,24-42,46H2,1-2H3,(H,49,50)/b23-18-/t43-/m1/s1

InChIKey

JEOYLNIOWTUTAE-UPLWMSSDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-9-enoyl]oxypropan-2-yl] 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]+	802.63204	294.6
[M+Na]+	824.61398	296.5
[M-H]-	800.61748	283.5
[M+NH4]+	819.65858	299.0
[M+K]+	840.58792	300.2
[M+H-H2O]+	784.62202	284.0
[M+HCOO]-	846.62296	292.6
[M+CH3COO]-	860.63861	300.1
[M+Na-2H]-	822.59943	271.3
[M]+	801.62421	291.5
[M]-	801.62531	291.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

802.63204

294.6

[M+Na]+

824.61398

296.5

[M-H]-

800.61748

283.5

[M+NH4]+

819.65858

299.0

[M+K]+

840.58792

300.2

[M+H-H2O]+

784.62202

284.0

[M+HCOO]-

846.62296

292.6

[M+CH3COO]-

860.63861

300.1

[M+Na-2H]-

822.59943

271.3

[M]+

801.62421

291.5

[M]-

801.62531

291.5

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

Pe(18:1(9z)/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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