Pgp(a-13:0/i-13:0) (C32H64O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H64O13P2/c1-5-28(4)20-16-12-9-10-13-17-21-31(34)41-25-30(26-44-47(39,40)43-24-29(33)23-42-46(36,37)38)45-32(35)22-18-14-8-6-7-11-15-19-27(2)3/h27-30,33H,5-26H2,1-4H3,(H,39,40)(H2,36,37,38)/t28?,29-,30+/m0/s1

InChIKey

KMXCOCDRVIPWFQ-YHCMTOLSSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 10-methyldodecanoate

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]+	719.389476	274.8
[M+Na]+	741.371418	272.4
[M-H]-	717.374924	274.1
[M+NH4]+	736.416023	284.2
[M+K]+	757.345358	273.9
[M+H-H2O]+	701.379460	256.8
[M+HCOO]-	763.380401	268.1
[M+CH3COO]-	777.396051	272.8
[M+Na-2H]-	739.356866	251.8
[M]+	718.38165142	275.8
[M]-	718.38274858	275.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.389476

274.8

[M+Na]+

741.371418

272.4

[M-H]-

717.374924

274.1

[M+NH4]+

736.416023

284.2

[M+K]+

757.345358

273.9

[M+H-H2O]+

701.379460

256.8

[M+HCOO]-

763.380401

268.1

[M+CH3COO]-

777.396051

272.8

[M+Na-2H]-

739.356866

251.8

[M]+

718.38165142

275.8

[M]-

718.38274858

275.8

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

Pgp(a-13:0/i-13:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe