CID 118701791

Cer(23:0

Structural Information

Molecular Formula
C57H111NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C57H111NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-52-57(61)62-53-54(55(59)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)58-56(60)51-48-45-42-39-36-33-24-21-18-15-12-9-6-3/h47,50,54-55,59H,4-46,48-49,51-53H2,1-3H3,(H,58,60)/b50-47+/t54-,55+/m0/s1
InChIKey
VDEUNQJVXZQLQQ-ZBCOYICFSA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

873.8513 Da
Monoisotopic Mass

24.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 874.85858 324.8
[M+Na]+ 896.84052 328.4
[M-H]- 872.84402 306.7
[M+NH4]+ 891.88512 326.7
[M+K]+ 912.81446 337.7
[M+H-H2O]+ 856.84856 322.2
[M+HCOO]- 918.84950 315.1
[M+CH3COO]- 932.86515 319.1
[M+Na-2H]- 894.82597 301.0
[M]+ 873.85075 322.3
[M]- 873.85185 322.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.