PubChemLite - Pg(18:3(9z,12z,15z)/15:0) (C39H71O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H71O10P/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,36-37,40-41H,3-4,6,8-10,12,14-16,19-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,18-17-/t36-,37+/m0/s1

InChIKey

LWWZIFWITIZGBC-PZLOIPQWSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-pentadecanoyloxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	731.48578	274.5
[M+Na]+	753.46772	275.1
[M-H]-	729.47122	267.4
[M+NH4]+	748.51232	280.0
[M+K]+	769.44166	277.1
[M+H-H2O]+	713.47576	264.5
[M+HCOO]-	775.47670	273.1
[M+CH3COO]-	789.49235	276.9
[M+Na-2H]-	751.45317	253.3
[M]+	730.47795	272.7
[M]-	730.47905	272.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

731.48578

274.5

[M+Na]+

753.46772

275.1

[M-H]-

729.47122

267.4

[M+NH4]+

748.51232

280.0

[M+K]+

769.44166

277.1

[M+H-H2O]+

713.47576

264.5

[M+HCOO]-

775.47670

273.1

[M+CH3COO]-

789.49235

276.9

[M+Na-2H]-

751.45317

253.3

[M]+

730.47795

272.7

[M]-

730.47905

272.7

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

Pg(18:3(9z,12z,15z)/15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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