CID 171119588

(e)-2-hydroxy-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]hexadec-3-enamide

Structural Information

Molecular Formula
C41H75NO9
SMILES
CCCCCCCCCCCC/C=C/C(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)/CCCCCCCCC)O)O
InChI
InChI=1S/C41H75NO9/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/h24-25,27-29,33-39,41,43-48H,4-23,26,30-31H2,1-3H3,(H,42,49)/b28-25+,29-24+,32-27+/t33-,34+,35?,36+,37+,38-,39+,41+/m0/s1
InChIKey
SUBYBSQARMSYNW-JIWXLSEQSA-N
Compound name
(E)-2-hydroxy-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]hexadec-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

725.5442 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.55148 273.2
[M+Na]+ 748.53342 275.5
[M-H]- 724.53692 268.6
[M+NH4]+ 743.57802 271.1
[M+K]+ 764.50736 277.1
[M+H-H2O]+ 708.54146 270.6
[M+HCOO]- 770.54240 269.6
[M+CH3COO]- 784.55805 280.5
[M+Na-2H]- 746.51887 252.9
[M]+ 725.54365 265.6
[M]- 725.54475 265.6
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.