PubChemLite - Pe(p-18:0/20:3(8z,11z,14z)) (C43H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C43H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,35,38,42H,3-10,12,14-16,18,20-21,23,25-34,36-37,39-41,44H2,1-2H3,(H,46,47)/b13-11-,19-17-,24-22-,38-35-/t42-/m1/s1

InChIKey

AFHNYJFSTNQXTK-MTROFRMRSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	754.57454	281.4
[M+Na]+	776.55648	285.6
[M+NH4]+	771.60108	284.8
[M+K]+	792.53042	286.0
[M-H]-	752.55998	270.4
[M+Na-2H]-	774.54193	280.5
[M]+	753.56671	279.9
[M]-	753.56781	279.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

754.57454

281.4

[M+Na]+

776.55648

285.6

[M+NH4]+

771.60108

284.8

[M+K]+

792.53042

286.0

[M-H]-

752.55998

270.4

[M+Na-2H]-

774.54193

280.5

[M]+

753.56671

279.9

[M]-

753.56781

279.9

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

Pe(p-18:0/20:3(8z,11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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