PubChemLite - Beta-d-glucosyl-n-octadecanoylsphingosine (C42H81NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=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/C42H81NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,35-37,39-42,44-45,47-49H,3-28,30,32-34H2,1-2H3,(H,43,46)/b31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1

InChIKey

YMYQEDCYNANIPI-DYJXBSQNSA-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]octadecanamide

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]+	728.60348	283.3
[M+Na]+	750.58542	284.9
[M-H]-	726.58892	273.7
[M+NH4]+	745.63002	279.0
[M+K]+	766.55936	286.7
[M+H-H2O]+	710.59346	280.4
[M+HCOO]-	772.59440	284.1
[M+CH3COO]-	786.61005	283.2
[M+Na-2H]-	748.57087	261.1
[M]+	727.59565	276.6
[M]-	727.59675	276.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

728.60348

283.3

[M+Na]+

750.58542

284.9

[M-H]-

726.58892

273.7

[M+NH4]+

745.63002

279.0

[M+K]+

766.55936

286.7

[M+H-H2O]+

710.59346

280.4

[M+HCOO]-

772.59440

284.1

[M+CH3COO]-

786.61005

283.2

[M+Na-2H]-

748.57087

261.1

[M]+

727.59565

276.6

[M]-

727.59675

276.6

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

Beta-d-glucosyl-n-octadecanoylsphingosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe