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
1
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]+ 826.713026 305.0
[M+Na]+ 848.694968 305.4
[M-H]- 824.698474 292.8
[M+NH4]+ 843.739573 300.7
[M+K]+ 864.668908 310.1
[M+H-H2O]+ 808.703010 301.4
[M+HCOO]- 870.703951 303.1
[M+CH3COO]- 884.719601 301.5
[M+Na-2H]- 846.680416 280.1
[M]+ 825.70520142 298.8
[M]- 825.70629858 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.