PubChemLite - Pe(p-18:0/18:3(6z,9z,12z)) (C41H76NO7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,33,36,40H,3-11,13,15-17,19,21-23,25,27-32,34-35,37-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-,26-24-,36-33-/t40-/m1/s1

InChIKey

NTEKQOAMQWDARG-GMDHOFCPSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	726.54323	274.9
[M+Na]+	748.52517	278.7
[M-H]-	724.52867	264.8
[M+NH4]+	743.56977	277.6
[M+K]+	764.49911	279.4
[M+H-H2O]+	708.53321	264.1
[M+HCOO]-	770.53415	278.6
[M+CH3COO]-	784.54980	285.0
[M+Na-2H]-	746.51062	254.0
[M]+	725.53540	270.1
[M]-	725.53650	270.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.54323

274.9

[M+Na]+

748.52517

278.7

[M-H]-

724.52867

264.8

[M+NH4]+

743.56977

277.6

[M+K]+

764.49911

279.4

[M+H-H2O]+

708.53321

264.1

[M+HCOO]-

770.53415

278.6

[M+CH3COO]-

784.54980

285.0

[M+Na-2H]-

746.51062

254.0

[M]+

725.53540

270.1

[M]-

725.53650

270.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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