CID 171119488

Cer(d18:1(4e)/28:0(3oh))

Structural Information

Molecular Formula
C46H91NO4
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCC[C@H](CC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)O
InChI
InChI=1S/C46H91NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-29-31-33-35-37-39-43(49)41-46(51)47-44(42-48)45(50)40-38-36-34-32-30-27-16-14-12-10-8-6-4-2/h38,40,43-45,48-50H,3-37,39,41-42H2,1-2H3,(H,47,51)/b40-38+/t43-,44+,45-/m1/s1
InChIKey
FHBPUXAFADYRPB-QEFJSEBLSA-N
Compound name
(3R)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-3-hydroxyoctacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.6948 Da
Monoisotopic Mass

18.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.70208 291.4
[M+Na]+ 744.68402 294.1
[M-H]- 720.68752 275.7
[M+NH4]+ 739.72862 288.3
[M+K]+ 760.65796 299.6
[M+H-H2O]+ 704.69206 287.3
[M+HCOO]- 766.69300 281.3
[M+CH3COO]- 780.70865 287.7
[M+Na-2H]- 742.66947 269.7
[M]+ 721.69425 285.7
[M]- 721.69535 285.7
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.