CID 23730221

(2r)-2-hydroxy-n-[(2s,3r,4e,8e,10e)-3-hydroxy-1-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]tricosanamide

Structural Information

Molecular Formula
C47H87NO9
SMILES
CCCCCCCCCCCCCCCCCCCCC[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/CCCCCCC)O)O
InChI
InChI=1S/C47H87NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(51)46(55)48-39(38-56-47-45(54)44(53)43(52)42(37-49)57-47)40(50)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h16,23,25,27,33,35,39-45,47,49-54H,3-15,17-22,24,26,28-32,34,36-38H2,1-2H3,(H,48,55)/b23-16+,27-25+,35-33+/t39-,40+,41+,42+,43+,44-,45+,47+/m0/s1
InChIKey
CZNRRWWBQPYDAR-XEWMGUQSSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]tricosanamide
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 292.9
[M+Na]+ 832.62728 293.8
[M-H]- 808.63078 284.7
[M+NH4]+ 827.67188 289.2
[M+K]+ 848.60122 297.3
[M+H-H2O]+ 792.63532 289.2
[M+HCOO]- 854.63626 289.4
[M+CH3COO]- 868.65191 295.4
[M+Na-2H]- 830.61273 269.6
[M]+ 809.63751 285.7
[M]- 809.63861 285.7
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.