PubChemLite - Pe-nme(20:3(5z,8z,11z)/15:0) (C41H76NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OCCNC

InChI

InChI=1S/C41H76NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42-3)50-41(44)34-32-30-28-26-23-17-15-13-11-9-7-5-2/h18-19,21-22,25,27,39,42H,4-17,20,23-24,26,28-38H2,1-3H3,(H,45,46)/b19-18-,22-21-,27-25-

InChIKey

YFWUUCWYSASKJU-OZCDVCNUSA-N

Compound name

[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	742.53818	282.6
[M+Na]+	764.52012	286.4
[M+NH4]+	759.56472	287.6
[M+K]+	780.49406	286.6
[M-H]-	740.52362	273.7
[M+Na-2H]-	762.50557	282.2
[M]+	741.53035	281.7
[M]-	741.53145	281.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.53818

282.6

[M+Na]+

764.52012

286.4

[M+NH4]+

759.56472

287.6

[M+K]+

780.49406

286.6

[M-H]-

740.52362

273.7

[M+Na-2H]-

762.50557

282.2

[M]+

741.53035

281.7

[M]-

741.53145

281.7

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

Pe-nme(20:3(5z,8z,11z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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