CID 145714788

N-(hentriacontanoyl)-4e-sphingenine

Structural Information

Molecular Formula
C49H97NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C49H97NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-49(53)50-47(46-51)48(52)44-42-40-38-36-34-32-16-14-12-10-8-6-4-2/h42,44,47-48,51-52H,3-41,43,45-46H2,1-2H3,(H,50,53)/b44-42+/t47-,48+/m0/s1
InChIKey
PLIUBJMPAUZEGD-AHBLMYPISA-N
Compound name
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.7468 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.75408 301.4
[M+Na]+ 770.73602 304.6
[M-H]- 746.73952 282.8
[M+NH4]+ 765.78062 298.2
[M+K]+ 786.70996 310.8
[M+H-H2O]+ 730.74406 297.4
[M+HCOO]- 792.74500 294.3
[M+CH3COO]- 806.76065 295.6
[M+Na-2H]- 768.72147 278.8
[M]+ 747.74625 296.6
[M]- 747.74735 296.6
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.