PubChemLite - Pa(20:3(5z,8z,11z)/16:0) (C39H71O8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)O

InChI

InChI=1S/C39H71O8P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h17-18,20,22,25,27,37H,3-16,19,21,23-24,26,28-36H2,1-2H3,(H2,42,43,44)/b18-17-,22-20-,27-25-/t37-/m1/s1

InChIKey

YLLDHIJAGNHFFX-MONHROBESA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-phosphonooxypropyl] (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]+	699.49593	268.5
[M+Na]+	721.47787	270.7
[M-H]-	697.48137	259.1
[M+NH4]+	716.52247	273.2
[M+K]+	737.45181	272.4
[M+H-H2O]+	681.48591	258.9
[M+HCOO]-	743.48685	271.5
[M+CH3COO]-	757.50250	274.9
[M+Na-2H]-	719.46332	248.3
[M]+	698.48810	266.4
[M]-	698.48920	266.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

699.49593

268.5

[M+Na]+

721.47787

270.7

[M-H]-

697.48137

259.1

[M+NH4]+

716.52247

273.2

[M+K]+

737.45181

272.4

[M+H-H2O]+

681.48591

258.9

[M+HCOO]-

743.48685

271.5

[M+CH3COO]-

757.50250

274.9

[M+Na-2H]-

719.46332

248.3

[M]+

698.48810

266.4

[M]-

698.48920

266.4

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

Pa(20:3(5z,8z,11z)/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe