CID 11765892

152247-25-1

Structural Information

Molecular Formula
C47H87NO9
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(\C)/C=C/CCCCCCC)O)O
InChI
InChI=1S/C47H87NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-24-26-30-35-41(51)46(55)48-39(37-56-47-45(54)44(53)43(52)42(36-49)57-47)40(50)34-31-27-29-33-38(3)32-28-25-23-11-9-7-5-2/h28,31-34,39-45,47,49-54H,4-27,29-30,35-37H2,1-3H3,(H,48,55)/b32-28+,34-31+,38-33+/t39-,40+,41+,42+,43+,44-,45+,47+/m0/s1
InChIKey
ADGAACRDRIHEAW-VEJQDDPASA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

809.63806 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.64534 291.6
[M+Na]+ 832.62728 293.0
[M-H]- 808.63078 284.8
[M+NH4]+ 827.67188 289.5
[M+K]+ 848.60122 297.0
[M+H-H2O]+ 792.63532 288.5
[M+HCOO]- 854.63626 285.7
[M+CH3COO]- 868.65191 296.2
[M+Na-2H]- 830.61273 269.1
[M]+ 809.63751 284.7
[M]- 809.63861 284.7
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.