CID 73295283

Chembl3121619

Structural Information

Molecular Formula
C46H87NO9
SMILES
CCCCCCCCCCCCCCCCCCCC[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=C/CC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C46H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h24,26,32,34,38-44,46,48-53H,3-23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b26-24-,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
InChIKey
AARQIJVWMWVDNS-CTEZOQTISA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

797.63806 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 798.64534 292.7
[M+Na]+ 820.62728 293.1
[M-H]- 796.63078 284.0
[M+NH4]+ 815.67188 288.7
[M+K]+ 836.60122 296.7
[M+H-H2O]+ 780.63532 289.0
[M+HCOO]- 842.63626 288.7
[M+CH3COO]- 856.65191 293.7
[M+Na-2H]- 818.61273 269.2
[M]+ 797.63751 285.6
[M]- 797.63861 285.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.