PubChemLite - Schembl30884225 (C42H84O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCCCC

InChI

InChI=1S/C42H84O13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(44)51-37-40(38-54-57(49,50)53-36-39(43)35-52-56(46,47)48)55-42(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39-40,43H,3-38H2,1-2H3,(H,49,50)(H2,46,47,48)/t39-,40+/m0/s1

InChIKey

UZNYMWWMHBZMLI-IOLBBIBUSA-N

Compound name

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

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]+	859.54598	308.0
[M+Na]+	881.52792	302.8
[M-H]-	857.53142	300.5
[M+NH4]+	876.57252	314.2
[M+K]+	897.50186	307.4
[M+H-H2O]+	841.53596	287.8
[M+HCOO]-	903.53690	302.0
[M+CH3COO]-	917.55255	297.0
[M+Na-2H]-	879.51337	279.7
[M]+	858.53815	309.9
[M]-	858.53925	309.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.54598

308.0

[M+Na]+

881.52792

302.8

[M-H]-

857.53142

300.5

[M+NH4]+

876.57252

314.2

[M+K]+

897.50186

307.4

[M+H-H2O]+

841.53596

287.8

[M+HCOO]-

903.53690

302.0

[M+CH3COO]-

917.55255

297.0

[M+Na-2H]-

879.51337

279.7

[M]+

858.53815

309.9

[M]-

858.53925

309.9

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

Schembl30884225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe