PubChemLite - Glucosylceramide (d18:1/22:0) (C46H89NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h33,35,39-41,43-46,48-49,51-53H,3-32,34,36-38H2,1-2H3,(H,47,50)/b35-33+/t39-,40+,41+,43+,44-,45+,46+/m0/s1

InChIKey

YIGARKIIFOHVPF-CNUVFPMCSA-N

Compound name

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

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]+	784.66608	295.8
[M+Na]+	806.64802	296.8
[M-H]-	782.65152	284.8
[M+NH4]+	801.69262	291.5
[M+K]+	822.62196	300.2
[M+H-H2O]+	766.65606	292.5
[M+HCOO]-	828.65700	295.1
[M+CH3COO]-	842.67265	293.8
[M+Na-2H]-	804.63347	272.1
[M]+	783.65825	289.4
[M]-	783.65935	289.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

784.66608

295.8

[M+Na]+

806.64802

296.8

[M-H]-

782.65152

284.8

[M+NH4]+

801.69262

291.5

[M+K]+

822.62196

300.2

[M+H-H2O]+

766.65606

292.5

[M+HCOO]-

828.65700

295.1

[M+CH3COO]-

842.67265

293.8

[M+Na-2H]-

804.63347

272.1

[M]+

783.65825

289.4

[M]-

783.65935

289.4

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

Glucosylceramide (d18:1/22:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe