CID 23643433

Renieroside a1

Structural Information

Molecular Formula
C52H95NO9
SMILES
CCCCCCC/C=C/C=C/CC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)[C@@H](CCCCCCCCCCCCCCCCCC/C=C\CCCCCC)O)O
InChI
InChI=1S/C52H95NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-46(56)51(60)53-44(43-61-52-50(59)49(58)48(57)47(42-54)62-52)45(55)40-38-36-34-32-30-28-16-14-12-10-8-6-4-2/h13,15-16,28,30,32,38,40,44-50,52,54-59H,3-12,14,17-27,29,31,33-37,39,41-43H2,1-2H3,(H,53,60)/b15-13-,28-16+,32-30+,40-38+/t44-,45+,46+,47+,48+,49-,50+,52+/m0/s1
InChIKey
POKVGEROOIJJMK-YOCKLAHRSA-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]octacos-21-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.7007 Da
Monoisotopic Mass

14.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.70798 304.9
[M+Na]+ 900.68992 305.6
[M-H]- 876.69342 295.7
[M+NH4]+ 895.73452 301.5
[M+K]+ 916.66386 310.7
[M+H-H2O]+ 860.69796 300.9
[M+HCOO]- 922.69890 300.4
[M+CH3COO]- 936.71455 307.4
[M+Na-2H]- 898.67537 280.5
[M]+ 877.70015 298.2
[M]- 877.70125 298.2
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.