CID 163115394

(2r)-n-[(2s,3s,4r)-3,4-dihydroxy-1-[(2s,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxyhenicosanamide

Structural Information

Molecular Formula
C46H91NO10
SMILES
CCCCCCCCCCCCCCCCCCC[C@H](C(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCCC)O)O)O
InChI
InChI=1S/C46H91NO10/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(50)45(55)47-37(36-56-46-44(54)43(53)42(52)40(35-48)57-46)41(51)38(49)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55)/t37-,38+,39+,40+,41-,42-,43-,44+,46-/m0/s1
InChIKey
XOVVFQGOCGIFRE-NQEFSKNTSA-N
Compound name
(2R)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-2-yl]-2-hydroxyhenicosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

817.6643 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 818.67158 298.6
[M+Na]+ 840.65352 296.8
[M-H]- 816.65702 289.8
[M+NH4]+ 835.69812 294.0
[M+K]+ 856.62746 301.8
[M+H-H2O]+ 800.66156 294.2
[M+HCOO]- 862.66250 288.6
[M+CH3COO]- 876.67815 296.4
[M+Na-2H]- 838.63897 273.7
[M]+ 817.66375 291.5
[M]- 817.66485 291.5
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.