PubChemLite - Pg(i-13:0/i-22:0) (C41H81O10P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H81O10P/c1-36(2)28-24-20-16-13-11-9-7-5-6-8-10-12-14-18-23-27-31-41(45)51-39(35-50-52(46,47)49-33-38(43)32-42)34-48-40(44)30-26-22-19-15-17-21-25-29-37(3)4/h36-39,42-43H,5-35H2,1-4H3,(H,46,47)/t38-,39+/m0/s1

InChIKey

ZCDOSGQRFIFBBV-ZESVVUHVSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(11-methyldodecanoyloxy)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]+	765.56404	286.5
[M+Na]+	787.54598	285.9
[M-H]-	763.54948	279.1
[M+NH4]+	782.59058	294.1
[M+K]+	803.51992	291.2
[M+H-H2O]+	747.55402	277.2
[M+HCOO]-	809.55496	276.9
[M+CH3COO]-	823.57061	286.8
[M+Na-2H]-	785.53143	264.3
[M]+	764.55621	286.3
[M]-	764.55731	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.56404

286.5

[M+Na]+

787.54598

285.9

[M-H]-

763.54948

279.1

[M+NH4]+

782.59058

294.1

[M+K]+

803.51992

291.2

[M+H-H2O]+

747.55402

277.2

[M+HCOO]-

809.55496

276.9

[M+CH3COO]-

823.57061

286.8

[M+Na-2H]-

785.53143

264.3

[M]+

764.55621

286.3

[M]-

764.55731

286.3

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

Pg(i-13:0/i-22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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