CID 23643434

Renieroside a2

Structural Information

Molecular Formula
C50H91NO9
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCCC[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/C50H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h16-18,26,28,30,36,38,42-48,50,52-57H,3-15,19-25,27,29,31-35,37,39-41H2,1-2H3,(H,51,58)/b18-17-,26-16+,30-28+,38-36+/t42-,43+,44+,45+,46+,47-,48+,50+/m0/s1
InChIKey
HTMBNFLKHVHXND-UVDNPPFTSA-N
Compound name
(Z,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]hexacos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

849.6694 Da
Monoisotopic Mass

13.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.67668 299.1
[M+Na]+ 872.65862 300.1
[M-H]- 848.66212 290.6
[M+NH4]+ 867.70322 295.7
[M+K]+ 888.63256 304.4
[M+H-H2O]+ 832.66666 295.2
[M+HCOO]- 894.66760 295.4
[M+CH3COO]- 908.68325 302.3
[M+Na-2H]- 870.64407 275.3
[M]+ 849.66885 292.1
[M]- 849.66995 292.1
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.