PubChemLite - Galcer(d18:1/23:0) (C47H91NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1C(C([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O

InChI

InChI=1S/C47H91NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h34,36,40-42,44-47,49-50,52-54H,3-33,35,37-39H2,1-2H3,(H,48,51)/b36-34+/t40-,41+,42+,44-,45?,46?,47+/m0/s1

InChIKey

SJGWLQDELUWRDA-GYMYZUHGSA-N

Compound name

N-[(E,2S,3R)-3-hydroxy-1-[(2R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricosanamide

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]+	798.68172	298.9
[M+Na]+	820.66366	299.7
[M-H]-	796.66716	287.5
[M+NH4]+	815.70826	294.6
[M+K]+	836.63760	303.5
[M+H-H2O]+	780.67170	295.5
[M+HCOO]-	842.67264	297.8
[M+CH3COO]-	856.68829	296.4
[M+Na-2H]-	818.64911	274.8
[M]+	797.67389	292.6
[M]-	797.67499	292.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.68172

298.9

[M+Na]+

820.66366

299.7

[M-H]-

796.66716

287.5

[M+NH4]+

815.70826

294.6

[M+K]+

836.63760

303.5

[M+H-H2O]+

780.67170

295.5

[M+HCOO]-

842.67264

297.8

[M+CH3COO]-

856.68829

296.4

[M+Na-2H]-

818.64911

274.8

[M]+

797.67389

292.6

[M]-

797.67499

292.6

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

Galcer(d18:1/23:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe