PubChemLite - Pe(22:0/18:3(6z,9z,12z)) (C45H84NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C45H84NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-37-44(47)51-41-43(42-53-55(49,50)52-40-39-46)54-45(48)38-36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h12,14,18,23,28,30,43H,3-11,13,15-17,19-22,24-27,29,31-42,46H2,1-2H3,(H,49,50)/b14-12-,23-18-,30-28-/t43-/m1/s1

InChIKey

DYKFVFQROZKSSN-UUYOAURHSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] 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]+	798.60072	290.4
[M+Na]+	820.58266	293.5
[M-H]-	796.58616	280.9
[M+NH4]+	815.62726	295.3
[M+K]+	836.55660	296.2
[M+H-H2O]+	780.59070	279.9
[M+HCOO]-	842.59164	290.0
[M+CH3COO]-	856.60729	297.9
[M+Na-2H]-	818.56811	268.1
[M]+	797.59289	286.9
[M]-	797.59399	286.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.60072

290.4

[M+Na]+

820.58266

293.5

[M-H]-

796.58616

280.9

[M+NH4]+

815.62726

295.3

[M+K]+

836.55660

296.2

[M+H-H2O]+

780.59070

279.9

[M+HCOO]-

842.59164

290.0

[M+CH3COO]-

856.60729

297.9

[M+Na-2H]-

818.56811

268.1

[M]+

797.59289

286.9

[M]-

797.59399

286.9

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

Pe(22:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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