Pgp(i-13:0/i-15:0) (C34H68O13P2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O

InChI

InChI=1S/C34H68O13P2/c1-29(2)21-17-13-9-6-5-7-11-16-20-24-34(37)47-32(28-46-49(41,42)45-26-31(35)25-44-48(38,39)40)27-43-33(36)23-19-15-12-8-10-14-18-22-30(3)4/h29-32,35H,5-28H2,1-4H3,(H,41,42)(H2,38,39,40)/t31-,32+/m0/s1

InChIKey

OAKXXYNGQVODOU-AJQTZOPKSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)propan-2-yl] 13-methyltetradecanoate

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]+	747.420776	281.5
[M+Na]+	769.402718	278.7
[M-H]-	745.406224	280.0
[M+NH4]+	764.447323	290.9
[M+K]+	785.376658	281.1
[M+H-H2O]+	729.410760	263.3
[M+HCOO]-	791.411701	273.9
[M+CH3COO]-	805.427351	277.9
[M+Na-2H]-	767.388166	257.7
[M]+	746.41295142	282.9
[M]-	746.41404858	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

747.420776

281.5

[M+Na]+

769.402718

278.7

[M-H]-

745.406224

280.0

[M+NH4]+

764.447323

290.9

[M+K]+

785.376658

281.1

[M+H-H2O]+

729.410760

263.3

[M+HCOO]-

791.411701

273.9

[M+CH3COO]-

805.427351

277.9

[M+Na-2H]-

767.388166

257.7

[M]+

746.41295142

282.9

[M]-

746.41404858

282.9

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

Pgp(i-13:0/i-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe