PubChemLite - Pg(i-12:0/i-22:0) (C40H79O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H79O10P/c1-35(2)27-23-19-15-13-11-9-7-5-6-8-10-12-14-16-22-26-30-40(44)50-38(34-49-51(45,46)48-32-37(42)31-41)33-47-39(43)29-25-21-18-17-20-24-28-36(3)4/h35-38,41-42H,5-34H2,1-4H3,(H,45,46)/t37-,38+/m0/s1

InChIKey

CEBHQMIEKPFHDU-QPPIDDCLSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

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]+	751.54838	283.2
[M+Na]+	773.53032	282.9
[M-H]-	749.53382	276.2
[M+NH4]+	768.57492	290.9
[M+K]+	789.50426	287.8
[M+H-H2O]+	733.53836	274.1
[M+HCOO]-	795.53930	274.1
[M+CH3COO]-	809.55495	284.3
[M+Na-2H]-	771.51577	261.4
[M]+	750.54055	282.9
[M]-	750.54165	282.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.54838

283.2

[M+Na]+

773.53032

282.9

[M-H]-

749.53382

276.2

[M+NH4]+

768.57492

290.9

[M+K]+

789.50426

287.8

[M+H-H2O]+

733.53836

274.1

[M+HCOO]-

795.53930

274.1

[M+CH3COO]-

809.55495

284.3

[M+Na-2H]-

771.51577

261.4

[M]+

750.54055

282.9

[M]-

750.54165

282.9

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

Pg(i-12:0/i-22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe