CID 53355808

Chrysogeside a

Structural Information

Molecular Formula
C40H73NO9
SMILES
CCCCCCCCCCCCCC/C=C/[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](/C=C/CC/C=C\CCCCCCC)O)O
InChI
InChI=1S/C40H73NO9/c1-3-5-7-9-11-13-15-16-17-19-21-23-25-27-29-34(44)39(48)41-32(31-49-40-38(47)37(46)36(45)35(30-42)50-40)33(43)28-26-24-22-20-18-14-12-10-8-6-4-2/h18,20,26-29,32-38,40,42-47H,3-17,19,21-25,30-31H2,1-2H3,(H,41,48)/b20-18-,28-26+,29-27+/t32-,33+,34+,35+,36+,37-,38+,40+/m0/s1
InChIKey
ZSSGCZVAMMVAPO-CTUXNYLFSA-N
Compound name
(E,2R)-2-hydroxy-N-[(2S,3R,4E,8Z)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-4,8-dien-2-yl]octadec-3-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

711.5285 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.53578 271.3
[M+Na]+ 734.51772 273.3
[M-H]- 710.52122 265.6
[M+NH4]+ 729.56232 267.6
[M+K]+ 750.49166 273.9
[M+H-H2O]+ 694.52576 268.2
[M+HCOO]- 756.52670 270.5
[M+CH3COO]- 770.54235 277.0
[M+Na-2H]- 732.50317 250.6
[M]+ 711.52795 263.4
[M]- 711.52905 263.4
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.