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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C41H81O10P/c1-5-37(4)29-25-21-18-19-22-26-30-40(44)48-34-39(35-50-52(46,47)49-33-38(43)32-42)51-41(45)31-27-23-17-15-13-11-9-7-6-8-10-12-14-16-20-24-28-36(2)3/h36-39,42-43H,5-35H2,1-4H3,(H,46,47)/t37?,38-,39+/m0/s1

InChIKey

OBXSLDOCKGRRBK-CIEWJMJXSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-(10-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]+	765.564036	286.5
[M+Na]+	787.545978	285.9
[M-H]-	763.549484	279.1
[M+NH4]+	782.590583	294.1
[M+K]+	803.519918	291.2
[M+H-H2O]+	747.554020	277.2
[M+HCOO]-	809.554961	276.9
[M+CH3COO]-	823.570611	286.8
[M+Na-2H]-	785.531426	264.3
[M]+	764.55621142	286.3
[M]-	764.55730858	286.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

765.564036

286.5

[M+Na]+

787.545978

285.9

[M-H]-

763.549484

279.1

[M+NH4]+

782.590583

294.1

[M+K]+

803.519918

291.2

[M+H-H2O]+

747.554020

277.2

[M+HCOO]-

809.554961

276.9

[M+CH3COO]-

823.570611

286.8

[M+Na-2H]-

785.531426

264.3

[M]+

764.55621142

286.3

[M]-

764.55730858

286.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe