CID 171119523

Cer(d18:2/29:0)

Structural Information

Molecular Formula
C47H91NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C47H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-47(51)48-45(44-49)46(50)42-40-38-36-34-32-30-16-14-12-10-8-6-4-2/h8,10,40,42,45-46,49-50H,3-7,9,11-39,41,43-44H2,1-2H3,(H,48,51)/b10-8-,42-40+/t45-,46+/m0/s1
InChIKey
QGVWGFPYCMFHAU-PSVMFKNSSA-N
Compound name
N-[(2S,3R,4E,14Z)-1,3-dihydroxyoctadeca-4,14-dien-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.6999 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.70718 292.6
[M+Na]+ 740.68912 296.7
[M-H]- 716.69262 275.5
[M+NH4]+ 735.73372 289.7
[M+K]+ 756.66306 301.6
[M+H-H2O]+ 700.69716 288.9
[M+HCOO]- 762.69810 287.1
[M+CH3COO]- 776.71375 289.2
[M+Na-2H]- 738.67457 271.3
[M]+ 717.69935 287.6
[M]- 717.70045 287.6
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.