CID 118701788

1-o-lignoceroyl-cer(d18:1/16:0)

Structural Information

Molecular Formula
C58H113NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C58H113NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-38-41-44-47-50-53-58(62)63-54-55(56(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2)59-57(61)52-49-46-43-40-37-34-24-21-18-15-12-9-6-3/h48,51,55-56,60H,4-47,49-50,52-54H2,1-3H3,(H,59,61)/b51-48+/t55-,56+/m0/s1
InChIKey
MQLNLVJWQPLYDU-FUWLXEFUSA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

887.86694 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.87422 327.6
[M+Na]+ 910.85616 331.1
[M-H]- 886.85966 309.2
[M+NH4]+ 905.90076 329.5
[M+K]+ 926.83010 340.8
[M+H-H2O]+ 870.86420 325.0
[M+HCOO]- 932.86514 317.6
[M+CH3COO]- 946.88079 321.6
[M+Na-2H]- 908.84161 303.5
[M]+ 887.86639 325.2
[M]- 887.86749 325.2
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.