CID 20057360

Glccer(d18:1/25:0)

Structural Information

Molecular Formula
C49H95NO8
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H95NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-45(53)50-42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)43(52)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,42-44,46-49,51-52,54-56H,3-35,37,39-41H2,1-2H3,(H,50,53)/b38-36+/t42-,43+,44+,46+,47-,48+,49+/m0/s1
InChIKey
RIGGIBNQNREJCL-ZVFXBQQRSA-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]pentacosanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

825.70575 Da
Monoisotopic Mass

16.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.71303 305.0
[M+Na]+ 848.69497 305.4
[M-H]- 824.69847 292.8
[M+NH4]+ 843.73957 300.7
[M+K]+ 864.66891 310.1
[M+H-H2O]+ 808.70301 301.4
[M+HCOO]- 870.70395 303.1
[M+CH3COO]- 884.71960 301.5
[M+Na-2H]- 846.68042 280.1
[M]+ 825.70520 298.8
[M]- 825.70630 298.8
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.