CID 70678794

N-(eicosanoyl)-eicosasphinganine

Structural Information

Molecular Formula
C40H81NO3
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCCCC)O
InChI
InChI=1S/C40H81NO3/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h38-39,42-43H,3-37H2,1-2H3,(H,41,44)/t38-,39+/m0/s1
InChIKey
BBLDSJNPGVGCBM-ZESVVUHVSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyicosan-2-yl]icosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

623.62164 Da
Monoisotopic Mass

16.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.62892 275.8
[M+Na]+ 646.61086 279.9
[M-H]- 622.61436 259.7
[M+NH4]+ 641.65546 272.4
[M+K]+ 662.58480 282.8
[M+H-H2O]+ 606.61890 272.6
[M+HCOO]- 668.61984 271.1
[M+CH3COO]- 682.63549 272.7
[M+Na-2H]- 644.59631 256.1
[M]+ 623.62109 271.2
[M]- 623.62219 271.2
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

patents stripe