CID 23643540

Renieroside a4

Structural Information

Molecular Formula
C46H85NO9
SMILES
CCCCCCCCCCCCCCCCCCCC[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/C=C/CCCCCCC)O)O
InChI
InChI=1S/C46H85NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-35-40(50)45(54)47-38(37-55-46-44(53)43(52)42(51)41(36-48)56-46)39(49)34-32-30-28-26-24-22-16-14-12-10-8-6-4-2/h16,22,24,26,32,34,38-44,46,48-53H,3-15,17-21,23,25,27-31,33,35-37H2,1-2H3,(H,47,54)/b22-16+,26-24+,34-32+/t38-,39+,40+,41+,42+,43-,44+,46+/m0/s1
InChIKey
XESDOPMJHRNWTH-KEJMQFMQSA-N
Compound name
(2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]docosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.62244 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.62972 289.9
[M+Na]+ 818.61166 290.9
[M-H]- 794.61516 282.0
[M+NH4]+ 813.65626 286.2
[M+K]+ 834.58560 294.0
[M+H-H2O]+ 778.61970 286.2
[M+HCOO]- 840.62064 286.8
[M+CH3COO]- 854.63629 292.9
[M+Na-2H]- 816.59711 267.0
[M]+ 795.62189 282.6
[M]- 795.62299 282.6
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

No patent data available for this compound.