Glccer(d18:0/16:0) (C40H79NO8)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@H]1C(C([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-TWQPPMLVSA-N

Compound name

N-[(2S,3R)-3-hydroxy-1-[(2R,5S,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]+	702.587846	279.8
[M+Na]+	724.569788	281.1
[M-H]-	700.573294	270.1
[M+NH4]+	719.614393	275.2
[M+K]+	740.543728	282.5
[M+H-H2O]+	684.577830	277.0
[M+HCOO]-	746.578771	280.5
[M+CH3COO]-	760.594421	278.9
[M+Na-2H]-	722.555236	257.7
[M]+	701.58002142	273.1
[M]-	701.58111858	273.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

702.587846

279.8

[M+Na]+

724.569788

281.1

[M-H]-

700.573294

270.1

[M+NH4]+

719.614393

275.2

[M+K]+

740.543728

282.5

[M+H-H2O]+

684.577830

277.0

[M+HCOO]-

746.578771

280.5

[M+CH3COO]-

760.594421

278.9

[M+Na-2H]-

722.555236

257.7

[M]+

701.58002142

273.1

[M]-

701.58111858

273.1

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

Glccer(d18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe