PubChemLite - Pg(18:4(6z,9z,12z,15z)/12:0) (C36H63O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C36H63O10P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-19-12-10-8-6-4-2/h5,7,11,13,15-16,18,20,33-34,37-38H,3-4,6,8-10,12,14,17,19,21-32H2,1-2H3,(H,41,42)/b7-5-,13-11-,16-15-,20-18-/t33-,34+/m0/s1

InChIKey

WKNBDLLOCPAUPD-VCPGCBJVSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-dodecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-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]+	687.42318	262.6
[M+Na]+	709.40512	264.4
[M-H]-	685.40862	257.5
[M+NH4]+	704.44972	268.5
[M+K]+	725.37906	264.7
[M+H-H2O]+	669.41316	253.0
[M+HCOO]-	731.41410	263.4
[M+CH3COO]-	745.42975	267.6
[M+Na-2H]-	707.39057	243.2
[M]+	686.41535	260.4
[M]-	686.41645	260.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

687.42318

262.6

[M+Na]+

709.40512

264.4

[M-H]-

685.40862

257.5

[M+NH4]+

704.44972

268.5

[M+K]+

725.37906

264.7

[M+H-H2O]+

669.41316

253.0

[M+HCOO]-

731.41410

263.4

[M+CH3COO]-

745.42975

267.6

[M+Na-2H]-

707.39057

243.2

[M]+

686.41535

260.4

[M]-

686.41645

260.4

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

Pg(18:4(6z,9z,12z,15z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe