PubChemLite - Refchem:718746 (C45H79O13P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OC1C([C@@H](C(C(C1O)O)O)O)O

InChI

InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,25,27,37,40-45,48-52H,3-10,12,14-16,19,21,23-24,26,28-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,27-25-/t37-,40?,41-,42?,43?,44?,45?/m1/s1

InChIKey

WPXXYOUAQYYXER-PKMHCIRSSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

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]+	859.53308	296.4
[M+Na]+	881.51502	292.1
[M-H]-	857.51852	290.1
[M+NH4]+	876.55962	296.7
[M+K]+	897.48896	294.9
[M+H-H2O]+	841.52306	282.4
[M+HCOO]-	903.52400	297.0
[M+CH3COO]-	917.53965	296.6
[M+Na-2H]-	879.50047	269.9
[M]+	858.52525	292.7
[M]-	858.52635	292.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.53308

296.4

[M+Na]+

881.51502

292.1

[M-H]-

857.51852

290.1

[M+NH4]+

876.55962

296.7

[M+K]+

897.48896

294.9

[M+H-H2O]+

841.52306

282.4

[M+HCOO]-

903.52400

297.0

[M+CH3COO]-

917.53965

296.6

[M+Na-2H]-

879.50047

269.9

[M]+

858.52525

292.7

[M]-

858.52635

292.7

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

Refchem:718746

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe