CID 171467155

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]hexadecanamide

Structural Information

Molecular Formula
C41H77NO8
SMILES
CCCCCCCCCCCCCCCC(=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
InChI
InChI=1S/C41H77NO8/c1-4-6-8-10-12-13-14-15-16-17-19-21-26-30-37(45)42-34(32-49-41-40(48)39(47)38(46)36(31-43)50-41)35(44)29-25-22-24-28-33(3)27-23-20-18-11-9-7-5-2/h25,28-29,34-36,38-41,43-44,46-48H,4-24,26-27,30-32H2,1-3H3,(H,42,45)/b29-25+,33-28+/t34-,35+,36+,38+,39-,40+,41+/m0/s1
InChIKey
KVTQIFLWPGJDGA-PMIKQGNESA-N
Compound name
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]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

711.56494 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.57222 276.1
[M+Na]+ 734.55416 278.9
[M-H]- 710.55766 269.1
[M+NH4]+ 729.59876 273.7
[M+K]+ 750.52810 280.4
[M+H-H2O]+ 694.56220 273.9
[M+HCOO]- 756.56314 275.8
[M+CH3COO]- 770.57879 280.4
[M+Na-2H]- 732.53961 255.6
[M]+ 711.56439 269.3
[M]- 711.56549 269.3
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.