CID 10010147

2-hydroxy-n-[(4e,8e)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide

Structural Information

Molecular Formula
C41H77NO9
SMILES
CCCCCCCCCCCCCCC(C(=O)NC(COC1C(C(C(C(O1)CO)O)O)O)C(/C=C/CC/C=C(\C)/CCCCCCCCC)O)O
InChI
InChI=1S/C41H77NO9/c1-4-6-8-10-12-13-14-15-16-18-20-24-29-35(45)40(49)42-33(31-50-41-39(48)38(47)37(46)36(30-43)51-41)34(44)28-25-21-23-27-32(3)26-22-19-17-11-9-7-5-2/h25,27-28,33-39,41,43-48H,4-24,26,29-31H2,1-3H3,(H,42,49)/b28-25+,32-27+
InChIKey
YBSQGNFRWZKFMJ-BOLNYJQLSA-N
Compound name
2-hydroxy-N-[(4E,8E)-3-hydroxy-9-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

7097
Patents

727.5598 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.567076 275.9
[M+Na]+ 750.549018 277.7
[M-H]- 726.552524 270.5
[M+NH4]+ 745.593623 273.5
[M+K]+ 766.522958 279.8
[M+H-H2O]+ 710.557060 273.2
[M+HCOO]- 772.558001 271.5
[M+CH3COO]- 786.573651 281.5
[M+Na-2H]- 748.534466 255.1
[M]+ 727.55925142 268.6
[M]- 727.56034858 268.6
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.