PubChemLite - D-myo-inositol, 1-[(2r)-2,3-bis[(1-oxohexadecyl)oxy]propyl hydrogen phosphate] (C41H79O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36?,37-,38+,39-,40-,41?/m1/s1

InChIKey

IBUKXRINTKQBRQ-FOENULIHSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate

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]+	811.53308	292.9
[M+Na]+	833.51502	286.9
[M-H]-	809.51852	284.8
[M+NH4]+	828.55962	291.9
[M+K]+	849.48896	289.9
[M+H-H2O]+	793.52306	279.0
[M+HCOO]-	855.52400	291.6
[M+CH3COO]-	869.53965	290.3
[M+Na-2H]-	831.50047	265.7
[M]+	810.52525	289.3
[M]-	810.52635	289.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

811.53308

292.9

[M+Na]+

833.51502

286.9

[M-H]-

809.51852

284.8

[M+NH4]+

828.55962

291.9

[M+K]+

849.48896

289.9

[M+H-H2O]+

793.52306

279.0

[M+HCOO]-

855.52400

291.6

[M+CH3COO]-

869.53965

290.3

[M+Na-2H]-

831.50047

265.7

[M]+

810.52525

289.3

[M]-

810.52635

289.3

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

D-myo-inositol, 1-[(2r)-2,3-bis[(1-oxohexadecyl)oxy]propyl hydrogen phosphate]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe