CID 162623606

J89ngx3trn

Structural Information

Molecular Formula
C40H77NO9
SMILES
CCCCCCCCCCCCCC[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](CCCC/C=C\CCCCCCCCC)O)O
InChI
InChI=1S/C40H77NO9/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-33(43)32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)41-39(48)34(44)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h19-20,32-38,40,42-47H,3-18,21-31H2,1-2H3,(H,41,48)/b20-19-/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
InChIKey
NJXYDZDDOCQODQ-FCAPPQLESA-N
Compound name
(2R)-2-hydroxy-N-[(Z,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.5598 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.56708 276.9
[M+Na]+ 738.54902 277.7
[M-H]- 714.55252 269.6
[M+NH4]+ 733.59362 272.6
[M+K]+ 754.52296 279.3
[M+H-H2O]+ 698.55706 273.7
[M+HCOO]- 760.55800 274.3
[M+CH3COO]- 774.57365 278.9
[M+Na-2H]- 736.53447 255.1
[M]+ 715.55925 269.4
[M]- 715.56035 269.4
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.