CID 20057355

(9z)-n-[(2s,3r,4e)-1-(beta-d-glucopyranosyloxy)-3-hydroxyoctadec-4-en-2-yl]octadec-9-enamide

Structural Information

Molecular Formula
C42H79NO8
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C42H79NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,35-37,39-42,44-45,47-49H,3-16,19-28,30,32-34H2,1-2H3,(H,43,46)/b18-17-,31-29+/t35-,36+,37+,39+,40-,41+,42+/m0/s1
InChIKey
MVGFIPNJBNBHNC-HVFXMTMESA-N
Compound name
(Z)-N-[(E,2S,3R)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]octadec-9-enamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

2
Patents

725.58057 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.58785 280.5
[M+Na]+ 748.56979 282.7
[M-H]- 724.57329 271.7
[M+NH4]+ 743.61439 276.5
[M+K]+ 764.54373 284.0
[M+H-H2O]+ 708.57783 277.6
[M+HCOO]- 770.57877 282.2
[M+CH3COO]- 784.59442 282.3
[M+Na-2H]- 746.55524 258.8
[M]+ 725.58002 273.6
[M]- 725.58112 273.6
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

patents stripe