CID 45272231

Chembl557862

Structural Information

Molecular Formula
C47H89NO9
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)/CCCCCCCCC)O)O
InChI
InChI=1S/C47H89NO9/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/h31,33-34,39-45,47,49-54H,4-30,32,35-37H2,1-3H3,(H,48,55)/b34-31+,38-33+/t39-,40+,41+,42+,43+,44-,45+,47+/m0/s1
InChIKey
RQOUFHJWGJORSI-ZJWDJEBPSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E)-3-hydroxy-9-methyl-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

1
References

0
Patents

811.65375 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 812.66103 294.4
[M+Na]+ 834.64297 295.2
[M-H]- 810.64647 286.8
[M+NH4]+ 829.68757 292.0
[M+K]+ 850.61691 299.7
[M+H-H2O]+ 794.65101 291.2
[M+HCOO]- 856.65195 287.6
[M+CH3COO]- 870.66760 297.1
[M+Na-2H]- 832.62842 271.3
[M]+ 811.65320 287.7
[M]- 811.65430 287.7
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.