PubChemLite - Pg(i-14:0/i-16:0) (C36H71O10P)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](CO)O

InChI

InChI=1S/C36H71O10P/c1-31(2)23-19-15-11-7-5-6-8-14-18-22-26-36(40)46-34(30-45-47(41,42)44-28-33(38)27-37)29-43-35(39)25-21-17-13-10-9-12-16-20-24-32(3)4/h31-34,37-38H,5-30H2,1-4H3,(H,41,42)/t33-,34+/m0/s1

InChIKey

PNMYCOCUXCCWDX-SZAHLOSFSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(12-methyltridecanoyloxy)propan-2-yl] 14-methylpentadecanoate

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]+	695.48578	270.1
[M+Na]+	717.46772	270.4
[M-H]-	693.47122	264.6
[M+NH4]+	712.51232	277.8
[M+K]+	733.44166	273.7
[M+H-H2O]+	677.47576	261.4
[M+HCOO]-	739.47670	262.6
[M+CH3COO]-	753.49235	273.8
[M+Na-2H]-	715.45317	249.9
[M]+	694.47795	269.3
[M]-	694.47905	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.48578

270.1

[M+Na]+

717.46772

270.4

[M-H]-

693.47122

264.6

[M+NH4]+

712.51232

277.8

[M+K]+

733.44166

273.7

[M+H-H2O]+

677.47576

261.4

[M+HCOO]-

739.47670

262.6

[M+CH3COO]-

753.49235

273.8

[M+Na-2H]-

715.45317

249.9

[M]+

694.47795

269.3

[M]-

694.47905

269.3

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

Pg(i-14:0/i-16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe