CID 171119496

Cer(d18:1(6oh)/28:0(28oh))

Structural Information

Molecular Formula
C46H91NO5
SMILES
CCCCCCCCCCCC[C@H](/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCO)O)O
InChI
InChI=1S/C46H91NO5/c1-2-3-4-5-6-7-25-28-31-34-37-43(50)39-40-45(51)44(42-49)47-46(52)38-35-32-29-26-23-21-19-17-15-13-11-9-8-10-12-14-16-18-20-22-24-27-30-33-36-41-48/h39-40,43-45,48-51H,2-38,41-42H2,1H3,(H,47,52)/b40-39+/t43-,44+,45-/m1/s1
InChIKey
FWVOAVCKJQXTMR-KLDIEGGHSA-N
Compound name
28-hydroxy-N-[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]octacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.6897 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.69698 292.2
[M+Na]+ 760.67892 293.3
[M-H]- 736.68242 276.6
[M+NH4]+ 755.72352 287.6
[M+K]+ 776.65286 298.8
[M+H-H2O]+ 720.68696 287.1
[M+HCOO]- 782.68790 280.4
[M+CH3COO]- 796.70355 287.1
[M+Na-2H]- 758.66437 269.4
[M]+ 737.68915 285.5
[M]- 737.69025 285.5
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.