CID 70678688

C8 beta-d-glucosyl n-acylsphingosine

Structural Information

Molecular Formula
C32H61NO8
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC)O
InChI
InChI=1S/C32H61NO8/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-26(35)25(33-28(36)22-20-17-8-6-4-2)24-40-32-31(39)30(38)29(37)27(23-34)41-32/h19,21,25-27,29-32,34-35,37-39H,3-18,20,22-24H2,1-2H3,(H,33,36)/b21-19+/t25-,26+,27+,29+,30-,31+,32+/m0/s1
InChIKey
LCEXEEHGNKGJES-KHEBUCLESA-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]octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.4397 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.44698 250.4
[M+Na]+ 610.42892 253.6
[M-H]- 586.43242 244.5
[M+NH4]+ 605.47352 246.3
[M+K]+ 626.40286 251.3
[M+H-H2O]+ 570.43696 248.5
[M+HCOO]- 632.43790 255.2
[M+CH3COO]- 646.45355 255.9
[M+Na-2H]- 608.41437 232.2
[M]+ 587.43915 243.4
[M]- 587.44025 243.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.