CID 118701786

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

Structural Information

Molecular Formula
C54H105NO4
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C54H105NO4/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-54(58)59-50-51(52(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)55-53(57)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h44,47,51-52,56H,4-43,45-46,48-50H2,1-3H3,(H,55,57)/b47-44+/t51-,52+/m0/s1
InChIKey
HLMQBXRUDGLGCY-XKGLAWAESA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.8044 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.81168 316.1
[M+Na]+ 854.79362 320.2
[M-H]- 830.79712 299.1
[M+NH4]+ 849.83822 317.9
[M+K]+ 870.76756 328.3
[M+H-H2O]+ 814.80166 313.7
[M+HCOO]- 876.80260 307.5
[M+CH3COO]- 890.81825 311.6
[M+Na-2H]- 852.77907 293.3
[M]+ 831.80385 313.3
[M]- 831.80495 313.3
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.