CID 23643324

Renieroside a3

Structural Information

Molecular Formula
C49H89NO9
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCCC[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/C49H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-43(53)48(57)50-41(40-58-49-47(56)46(55)45(54)44(39-51)59-49)42(52)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h16-18,25,27,29,35,37,41-47,49,51-56H,3-15,19-24,26,28,30-34,36,38-40H2,1-2H3,(H,50,57)/b18-17-,25-16+,29-27+,37-35+/t41-,42+,43+,44+,45+,46-,47+,49+/m0/s1
InChIKey
BMKPZYPJRFUPQE-AFGMKLDUSA-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]pentacos-16-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

835.65375 Da
Monoisotopic Mass

13.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 836.66103 296.1
[M+Na]+ 858.64297 297.3
[M-H]- 834.64647 288.0
[M+NH4]+ 853.68757 292.7
[M+K]+ 874.61691 301.2
[M+H-H2O]+ 818.65101 292.3
[M+HCOO]- 880.65195 292.8
[M+CH3COO]- 894.66760 299.7
[M+Na-2H]- 856.62842 272.7
[M]+ 835.65320 289.0
[M]- 835.65430 289.0
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.