PubChemLite - Pe(18:2(9z,12z)/18:1(9z)) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,39H,3-10,12,14-16,21-38,42H2,1-2H3,(H,45,46)/b13-11-,19-17-,20-18-/t39-/m1/s1

InChIKey

DOILLFCKSSPXMF-ZKZIFNJMSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-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]+	742.53818	277.8
[M+Na]+	764.52012	281.8
[M+NH4]+	759.56472	282.6
[M+K]+	780.49406	282.2
[M-H]-	740.52362	269.1
[M+Na-2H]-	762.50557	277.8
[M]+	741.53035	276.9
[M]-	741.53145	276.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

277.8

[M+Na]+

764.52012

281.8

[M+NH4]+

759.56472

282.6

[M+K]+

780.49406

282.2

[M-H]-

740.52362

269.1

[M+Na-2H]-

762.50557

277.8

[M]+

741.53035

276.9

[M]-

741.53145

276.9

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

Pe(18:2(9z,12z)/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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