PubChemLite - Beta-d-galactosyl-(1<->1')-n-hexadecanoylsphinganine (C40H79NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC)O

InChI

InChI=1S/C40H79NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(43)33(32-48-40-39(47)38(46)37(45)35(31-42)49-40)41-36(44)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-35,37-40,42-43,45-47H,3-32H2,1-2H3,(H,41,44)/t33-,34+,35+,37-,38-,39+,40+/m0/s1

InChIKey

BLGKYYVFGMKTEZ-VEZWYSRTSA-N

Compound name

N-[(2S,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]hexadecanamide

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]+	702.58785	279.8
[M+Na]+	724.56979	281.1
[M-H]-	700.57329	270.1
[M+NH4]+	719.61439	275.2
[M+K]+	740.54373	282.5
[M+H-H2O]+	684.57783	277.0
[M+HCOO]-	746.57877	280.5
[M+CH3COO]-	760.59442	278.9
[M+Na-2H]-	722.55524	257.7
[M]+	701.58002	273.1
[M]-	701.58112	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.58785

279.8

[M+Na]+

724.56979

281.1

[M-H]-

700.57329

270.1

[M+NH4]+

719.61439

275.2

[M+K]+

740.54373

282.5

[M+H-H2O]+

684.57783

277.0

[M+HCOO]-

746.57877

280.5

[M+CH3COO]-

760.59442

278.9

[M+Na-2H]-

722.55524

257.7

[M]+

701.58002

273.1

[M]-

701.58112

273.1

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

Beta-d-galactosyl-(1<->1')-n-hexadecanoylsphinganine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe