CID 118701787

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

Structural Information

Molecular Formula
C56H109NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C56H109NO4/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-51-56(60)61-52-53(54(58)49-46-43-40-37-34-31-23-20-17-14-11-8-5-2)57-55(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3/h46,49,53-54,58H,4-45,47-48,50-52H2,1-3H3,(H,57,59)/b49-46+/t53-,54+/m0/s1
InChIKey
BBDZKBROSABUCR-BDDUEVIGSA-N
Compound name
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

859.83563 Da
Monoisotopic Mass

24.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 860.84291 321.9
[M+Na]+ 882.82485 325.7
[M-H]- 858.82835 304.2
[M+NH4]+ 877.86945 323.8
[M+K]+ 898.79879 334.6
[M+H-H2O]+ 842.83289 319.4
[M+HCOO]- 904.83383 312.6
[M+CH3COO]- 918.84948 316.6
[M+Na-2H]- 880.81030 298.5
[M]+ 859.83508 319.3
[M]- 859.83618 319.3
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.