CID 132487837

Longan cerebroside ii

Structural Information

Molecular Formula
C48H91NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCC[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/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h26,28,34,36,40-46,48,50-55H,3-25,27,29-33,35,37-39H2,1-2H3,(H,49,56)/b28-26-,36-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
InChIKey
WJKBJBJBUDIMHM-YPXPOPQXSA-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]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

825.6694 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.67668 298.7
[M+Na]+ 848.65862 298.8
[M-H]- 824.66212 289.3
[M+NH4]+ 843.70322 294.7
[M+K]+ 864.63256 303.2
[M+H-H2O]+ 808.66666 294.9
[M+HCOO]- 870.66760 294.0
[M+CH3COO]- 884.68325 298.9
[M+Na-2H]- 846.64407 274.5
[M]+ 825.66885 291.8
[M]- 825.66995 291.8
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.