PubChemLite - Pe(20:0/18:2(9z,12z)) (C43H82NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H82NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(45)49-39-41(40-51-53(47,48)50-38-37-44)52-43(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h12,14,18,21,41H,3-11,13,15-17,19-20,22-40,44H2,1-2H3,(H,47,48)/b14-12-,21-18-/t41-/m1/s1

InChIKey

CLPMAPXZURYSNH-CNBLIUODSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 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]+	772.58508	286.2
[M+Na]+	794.56702	289.0
[M-H]-	770.57052	276.6
[M+NH4]+	789.61162	290.8
[M+K]+	810.54096	291.4
[M+H-H2O]+	754.57506	275.8
[M+HCOO]-	816.57600	285.7
[M+CH3COO]-	830.59165	293.8
[M+Na-2H]-	792.55247	264.1
[M]+	771.57725	282.7
[M]-	771.57835	282.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

772.58508

286.2

[M+Na]+

794.56702

289.0

[M-H]-

770.57052

276.6

[M+NH4]+

789.61162

290.8

[M+K]+

810.54096

291.4

[M+H-H2O]+

754.57506

275.8

[M+HCOO]-

816.57600

285.7

[M+CH3COO]-

830.59165

293.8

[M+Na-2H]-

792.55247

264.1

[M]+

771.57725

282.7

[M]-

771.57835

282.7

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

Pe(20:0/18:2(9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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