PubChemLite - Refchem:736825 (C43H81O13P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C43H81O13P/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/h17-18,35,38-43,46-50H,3-16,19-34H2,1-2H3,(H,51,52)/b18-17-/t35-,38?,39-,40?,41?,42?,43?/m1/s1

InChIKey

OMXOIOYCKGNFST-PVPULFMTSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (Z)-octadec-9-enoate

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]+	837.54878	296.9
[M+Na]+	859.53072	291.1
[M-H]-	835.53422	288.8
[M+NH4]+	854.57532	296.2
[M+K]+	875.50466	294.5
[M+H-H2O]+	819.53876	282.9
[M+HCOO]-	881.53970	295.6
[M+CH3COO]-	895.55535	294.4
[M+Na-2H]-	857.51617	269.5
[M]+	836.54095	293.4
[M]-	836.54205	293.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.54878

296.9

[M+Na]+

859.53072

291.1

[M-H]-

835.53422

288.8

[M+NH4]+

854.57532

296.2

[M+K]+

875.50466

294.5

[M+H-H2O]+

819.53876

282.9

[M+HCOO]-

881.53970

295.6

[M+CH3COO]-

895.55535

294.4

[M+Na-2H]-

857.51617

269.5

[M]+

836.54095

293.4

[M]-

836.54205

293.4

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

Refchem:736825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe