PubChemLite - Pg(12:0/20:2(11z,14z)) (C38H71O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C38H71O10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-38(42)48-36(34-47-49(43,44)46-32-35(40)31-39)33-45-37(41)29-27-25-23-21-12-10-8-6-4-2/h11,13,15-16,35-36,39-40H,3-10,12,14,17-34H2,1-2H3,(H,43,44)/b13-11-,16-15-/t35-,36+/m0/s1

InChIKey

PGPQSBCBZIIEQG-CTHZMDPNSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

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]+	719.48578	273.3
[M+Na]+	741.46772	273.5
[M-H]-	717.47122	265.7
[M+NH4]+	736.51232	278.4
[M+K]+	757.44166	275.5
[M+H-H2O]+	701.47576	263.3
[M+HCOO]-	763.47670	271.5
[M+CH3COO]-	777.49235	275.4
[M+Na-2H]-	739.45317	251.9
[M]+	718.47795	271.6
[M]-	718.47905	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.48578

273.3

[M+Na]+

741.46772

273.5

[M-H]-

717.47122

265.7

[M+NH4]+

736.51232

278.4

[M+K]+

757.44166

275.5

[M+H-H2O]+

701.47576

263.3

[M+HCOO]-

763.47670

271.5

[M+CH3COO]-

777.49235

275.4

[M+Na-2H]-

739.45317

251.9

[M]+

718.47795

271.6

[M]-

718.47905

271.6

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

Pg(12:0/20:2(11z,14z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe