Pe(16:1(9z)/20:1(11z)) (C41H78NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H78NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-41(44)50-39(38-49-51(45,46)48-36-35-42)37-47-40(43)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h14,16-18,39H,3-13,15,19-38,42H2,1-2H3,(H,45,46)/b16-14-,18-17-/t39-/m1/s1

InChIKey

RPYIJSOTHVJLOR-HNNDRFCVSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (Z)-icos-11-enoate

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]+	744.553776	279.8
[M+Na]+	766.535718	283.0
[M-H]-	742.539224	271.0
[M+NH4]+	761.580323	284.5
[M+K]+	782.509658	284.5
[M+H-H2O]+	726.543760	269.6
[M+HCOO]-	788.544701	280.2
[M+CH3COO]-	802.560351	288.5
[M+Na-2H]-	764.521166	258.5
[M]+	743.54595142	276.1
[M]-	743.54704858	276.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

744.553776

279.8

[M+Na]+

766.535718

283.0

[M-H]-

742.539224

271.0

[M+NH4]+

761.580323

284.5

[M+K]+

782.509658

284.5

[M+H-H2O]+

726.543760

269.6

[M+HCOO]-

788.544701

280.2

[M+CH3COO]-

802.560351

288.5

[M+Na-2H]-

764.521166

258.5

[M]+

743.54595142

276.1

[M]-

743.54704858

276.1

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

Pe(16:1(9z)/20:1(11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe