CID 145714787

N-(nonacosanoyl)-4e-sphingenine

Structural Information

Molecular Formula
C47H93NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C47H93NO3/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/h40,42,45-46,49-50H,3-39,41,43-44H2,1-2H3,(H,48,51)/b42-40+/t45-,46+/m0/s1
InChIKey
WKSVWMSMGZPJCY-FHFOXFOASA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]nonacosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.7156 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.72288 295.3
[M+Na]+ 742.70482 298.8
[M-H]- 718.70832 277.4
[M+NH4]+ 737.74942 292.1
[M+K]+ 758.67876 304.1
[M+H-H2O]+ 702.71286 291.5
[M+HCOO]- 764.71380 288.9
[M+CH3COO]- 778.72945 290.4
[M+Na-2H]- 740.69027 273.4
[M]+ 719.71505 290.4
[M]- 719.71615 290.4
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.