Pgp(i-13:0/i-24:0) (C43H86O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H86O13P2/c1-38(2)30-26-22-18-15-13-11-9-7-5-6-8-10-12-14-16-20-25-29-33-43(46)56-41(37-55-58(50,51)54-35-40(44)34-53-57(47,48)49)36-52-42(45)32-28-24-21-17-19-23-27-31-39(3)4/h38-41,44H,5-37H2,1-4H3,(H,50,51)(H2,47,48,49)/t40-,41+/m0/s1

InChIKey

KLBDCEJSBHBLFA-WVILEFPPSA-N

Compound name

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-3-(11-methyldodecanoyloxy)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]+	873.561676	310.7
[M+Na]+	895.543618	306.3
[M-H]-	871.547124	305.7
[M+NH4]+	890.588223	319.9
[M+K]+	911.517558	312.4
[M+H-H2O]+	855.551660	291.5
[M+HCOO]-	917.552601	299.5
[M+CH3COO]-	931.568251	300.5
[M+Na-2H]-	893.529066	283.3
[M]+	872.55385142	313.9
[M]-	872.55494858	313.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

873.561676

310.7

[M+Na]+

895.543618

306.3

[M-H]-

871.547124

305.7

[M+NH4]+

890.588223

319.9

[M+K]+

911.517558

312.4

[M+H-H2O]+

855.551660

291.5

[M+HCOO]-

917.552601

299.5

[M+CH3COO]-

931.568251

300.5

[M+Na-2H]-

893.529066

283.3

[M]+

872.55385142

313.9

[M]-

872.55494858

313.9

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-24:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe