CID 171119522

Cer(d18:2/28:0)

Structural Information

Molecular Formula
C46H89NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-16-14-12-10-8-6-4-2/h8,10,39,41,44-45,48-49H,3-7,9,11-38,40,42-43H2,1-2H3,(H,47,50)/b10-8-,41-39+/t44-,45+/m0/s1
InChIKey
IALUKZXJLFQZFC-PEASOHBQSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]octacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.68427 Da
Monoisotopic Mass

18.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.69155 289.5
[M+Na]+ 726.67349 293.8
[M-H]- 702.67699 272.8
[M+NH4]+ 721.71809 286.6
[M+K]+ 742.64743 298.3
[M+H-H2O]+ 686.68153 285.9
[M+HCOO]- 748.68247 284.4
[M+CH3COO]- 762.69812 286.6
[M+Na-2H]- 724.65894 268.6
[M]+ 703.68372 284.5
[M]- 703.68482 284.5
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.