CID 145714777

N-(hentriacontanoyl)-sphinganine

Structural Information

Molecular Formula
C49H99NO3
SMILES
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C49H99NO3/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/h47-48,51-52H,3-46H2,1-2H3,(H,50,53)/t47-,48+/m0/s1
InChIKey
MVVJSJSASGLVQV-JYHRMSDVSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hentriacontanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.7625 Da
Monoisotopic Mass

21.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.76978 304.2
[M+Na]+ 772.75172 306.8
[M-H]- 748.75522 284.7
[M+NH4]+ 767.79632 300.7
[M+K]+ 788.72566 313.4
[M+H-H2O]+ 732.75976 300.1
[M+HCOO]- 794.76070 296.2
[M+CH3COO]- 808.77635 296.7
[M+Na-2H]- 770.73717 281.0
[M]+ 749.76195 299.6
[M]- 749.76305 299.6
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.