PubChemLite - Pg(18:0/14:0) (C38H75O10P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C38H75O10P/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-37(41)45-33-36(34-47-49(43,44)46-32-35(40)31-39)48-38(42)30-28-26-24-22-19-14-12-10-8-6-4-2/h35-36,39-40H,3-34H2,1-2H3,(H,43,44)/t35-,36+/m0/s1

InChIKey

KULKTYXEEICVKS-MPQUPPDSSA-N

Compound name

[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-tetradecanoyloxypropyl] octadecanoate

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]+	723.51705	277.7
[M+Na]+	745.49899	276.7
[M-H]-	721.50249	268.5
[M+NH4]+	740.54359	282.2
[M+K]+	761.47293	279.6
[M+H-H2O]+	705.50703	267.6
[M+HCOO]-	767.50797	274.2
[M+CH3COO]-	781.52362	277.8
[M+Na-2H]-	743.48444	255.3
[M]+	722.50922	276.4
[M]-	722.51032	276.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.51705

277.7

[M+Na]+

745.49899

276.7

[M-H]-

721.50249

268.5

[M+NH4]+

740.54359

282.2

[M+K]+

761.47293

279.6

[M+H-H2O]+

705.50703

267.6

[M+HCOO]-

767.50797

274.2

[M+CH3COO]-

781.52362

277.8

[M+Na-2H]-

743.48444

255.3

[M]+

722.50922

276.4

[M]-

722.51032

276.4

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

Pg(18:0/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe