CID 23643325

Renieroside a5

Structural Information

Molecular Formula
C48H89NO9
SMILES
CCCCCCCCCCCCCCCCCCCCCC[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/C48H89NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-42(52)47(56)49-40(39-57-48-46(55)45(54)44(53)43(38-50)58-48)41(51)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h16,24,26,28,34,36,40-46,48,50-55H,3-15,17-23,25,27,29-33,35,37-39H2,1-2H3,(H,49,56)/b24-16+,28-26+,36-34+/t40-,41+,42+,43+,44+,45-,46+,48+/m0/s1
InChIKey
DQZBHYFTNIRPFM-ZXRQIZJTSA-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]tetracosanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

823.65375 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.66103 295.9
[M+Na]+ 846.64297 296.6
[M-H]- 822.64647 287.3
[M+NH4]+ 841.68757 292.2
[M+K]+ 862.61691 300.5
[M+H-H2O]+ 806.65101 292.1
[M+HCOO]- 868.65195 292.0
[M+CH3COO]- 882.66760 298.0
[M+Na-2H]- 844.62842 272.3
[M]+ 823.65320 288.8
[M]- 823.65430 288.8
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.