PubChemLite - Pe-nme2(20:3(5z,8z,11z)/14:1(9z)) (C41H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCC/C=C\CCCC

InChI

InChI=1S/C41H74NO8P/c1-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42(3)4)50-41(44)34-32-30-28-26-23-16-14-12-10-8-6-2/h12,14,18-19,21-22,25,27,39H,5-11,13,15-17,20,23-24,26,28-38H2,1-4H3,(H,45,46)/b14-12-,19-18-,22-21-,27-25-

InChIKey

SAZOXGSPSKUQFY-PBKISUJMSA-N

Compound name

[3-[2-(dimethylamino)ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (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]+	740.52248	283.1
[M+Na]+	762.50442	289.2
[M-H]-	738.50792	278.5
[M+NH4]+	757.54902	293.5
[M+K]+	778.47836	290.6
[M+H-H2O]+	722.51246	275.3
[M+HCOO]-	784.51340	285.1
[M+CH3COO]-	798.52905	289.2
[M+Na-2H]-	760.48987	264.1
[M]+	739.51465	281.6
[M]-	739.51575	281.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

740.52248

283.1

[M+Na]+

762.50442

289.2

[M-H]-

738.50792

278.5

[M+NH4]+

757.54902

293.5

[M+K]+

778.47836

290.6

[M+H-H2O]+

722.51246

275.3

[M+HCOO]-

784.51340

285.1

[M+CH3COO]-

798.52905

289.2

[M+Na-2H]-

760.48987

264.1

[M]+

739.51465

281.6

[M]-

739.51575

281.6

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

Pe-nme2(20:3(5z,8z,11z)/14:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe