PubChemLite - Refchem:724340 (C43H79O13P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H79O13P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(44)53-33-35(34-54-57(51,52)56-43-41(49)39(47)38(46)40(48)42(43)50)55-37(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h11,13,17-18,35,38-43,46-50H,3-10,12,14-16,19-34H2,1-2H3,(H,51,52)/b13-11-,18-17-/t35-,38?,39-,40?,41?,42?,43?/m1/s1

InChIKey

ZPUUVEHXYAPJAQ-YBCFFXQBSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

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]+	835.53308	294.5
[M+Na]+	857.51502	289.4
[M-H]-	833.51852	287.3
[M+NH4]+	852.55962	294.2
[M+K]+	873.48896	292.3
[M+H-H2O]+	817.52306	280.6
[M+HCOO]-	879.52400	294.2
[M+CH3COO]-	893.53965	293.4
[M+Na-2H]-	855.50047	267.7
[M]+	834.52525	290.8
[M]-	834.52635	290.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

835.53308

294.5

[M+Na]+

857.51502

289.4

[M-H]-

833.51852

287.3

[M+NH4]+

852.55962

294.2

[M+K]+

873.48896

292.3

[M+H-H2O]+

817.52306

280.6

[M+HCOO]-

879.52400

294.2

[M+CH3COO]-

893.53965

293.4

[M+Na-2H]-

855.50047

267.7

[M]+

834.52525

290.8

[M]-

834.52635

290.8

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

Refchem:724340

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe