Pg(o-20:0/18:3(6z,9z,12z)) (C44H83O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C44H83O9P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-50-40-43(41-52-54(48,49)51-39-42(46)38-45)53-44(47)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h12,14,18,22,26,28,42-43,45-46H,3-11,13,15-17,19-21,23-25,27,29-41H2,1-2H3,(H,48,49)/b14-12-,22-18-,28-26-/t42-,43+/m0/s1

InChIKey

CMQOGXUGNVNDQN-VJSZKWLZSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	787.584726	288.5
[M+Na]+	809.566668	287.7
[M-H]-	785.570174	276.5
[M+NH4]+	804.611273	291.2
[M+K]+	825.540608	291.8
[M+H-H2O]+	769.574710	277.3
[M+HCOO]-	831.575651	286.9
[M+CH3COO]-	845.591301	289.0
[M+Na-2H]-	807.552116	264.7
[M]+	786.57690142	286.4
[M]-	786.57799858	286.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

787.584726

288.5

[M+Na]+

809.566668

287.7

[M-H]-

785.570174

276.5

[M+NH4]+

804.611273

291.2

[M+K]+

825.540608

291.8

[M+H-H2O]+

769.574710

277.3

[M+HCOO]-

831.575651

286.9

[M+CH3COO]-

845.591301

289.0

[M+Na-2H]-

807.552116

264.7

[M]+

786.57690142

286.4

[M]-

786.57799858

286.4

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

Pg(o-20:0/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe