Pgp(i-12:0/i-24:0) (C42H84O13P2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OC[C@H](COP(=O)(O)O)O

InChI

InChI=1S/C42H84O13P2/c1-37(2)29-25-21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-24-28-32-42(45)55-40(35-51-41(44)31-27-23-20-19-22-26-30-38(3)4)36-54-57(49,50)53-34-39(43)33-52-56(46,47)48/h37-40,43H,5-36H2,1-4H3,(H,49,50)(H2,46,47,48)/t39-,40+/m0/s1

InChIKey

JWDCTDIXPKPOSN-IOLBBIBUSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 22-methyltricosanoate

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]+	859.545976	307.5
[M+Na]+	881.527918	303.3
[M-H]-	857.531424	302.9
[M+NH4]+	876.572523	316.8
[M+K]+	897.501858	309.0
[M+H-H2O]+	841.535960	288.5
[M+HCOO]-	903.536901	296.7
[M+CH3COO]-	917.552551	298.0
[M+Na-2H]-	879.513366	280.5
[M]+	858.53815142	310.5
[M]-	858.53924858	310.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.545976

307.5

[M+Na]+

881.527918

303.3

[M-H]-

857.531424

302.9

[M+NH4]+

876.572523

316.8

[M+K]+

897.501858

309.0

[M+H-H2O]+

841.535960

288.5

[M+HCOO]-

903.536901

296.7

[M+CH3COO]-

917.552551

298.0

[M+Na-2H]-

879.513366

280.5

[M]+

858.53815142

310.5

[M]-

858.53924858

310.5

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

Pgp(i-12:0/i-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe