PubChemLite - Pe-nme(20:4(8z,11z,14z,17z)/16:1(9z)) (C42H74NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OCCNC

InChI

InChI=1S/C42H74NO8P/c1-4-6-8-10-12-14-16-18-19-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43-3)51-42(45)35-33-31-29-27-25-22-17-15-13-11-9-7-5-2/h6,8,12,14-15,17-19,21,23,40,43H,4-5,7,9-11,13,16,20,22,24-39H2,1-3H3,(H,46,47)/b8-6-,14-12-,17-15-,19-18-,23-21-

InChIKey

AUASOFSJBBXRSZ-DHSYBHLNSA-N

Compound name

[2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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]+	752.52248	282.6
[M+Na]+	774.50442	287.5
[M-H]-	750.50792	276.3
[M+NH4]+	769.54902	289.3
[M+K]+	790.47836	288.4
[M+H-H2O]+	734.51246	272.9
[M+HCOO]-	796.51340	285.7
[M+CH3COO]-	810.52905	287.9
[M+Na-2H]-	772.48987	262.3
[M]+	751.51465	279.3
[M]-	751.51575	279.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

752.52248

282.6

[M+Na]+

774.50442

287.5

[M-H]-

750.50792

276.3

[M+NH4]+

769.54902

289.3

[M+K]+

790.47836

288.4

[M+H-H2O]+

734.51246

272.9

[M+HCOO]-

796.51340

285.7

[M+CH3COO]-

810.52905

287.9

[M+Na-2H]-

772.48987

262.3

[M]+

751.51465

279.3

[M]-

751.51575

279.3

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

Pe-nme(20:4(8z,11z,14z,17z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe