CID 23643542

Renieroside b3

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](CCCCCCCCCCCCCCCCC/C=C\CCCCCC)O)O)/C
InChI
InChI=1S/C52H95NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-35-40-46(56)51(60)53-44(42-61-52-50(59)49(58)48(57)47(41-54)62-52)45(55)39-36-32-34-38-43(3)37-33-30-28-11-9-7-5-2/h13-14,33,36-39,44-50,52,54-59H,4-12,15-32,34-35,40-42H2,1-3H3,(H,53,60)/b14-13-,37-33+,39-36+,43-38+/t44-,45+,46+,47+,48+,49-,50+,52+/m0/s1
InChIKey
XBGQJELPFUYHAI-IVFQGWKFSA-N
Compound name
(Z,2R)-2-hydroxy-N-[(2S,3R,4E,8E,10E)-3-hydroxy-9-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8,10-trien-2-yl]heptacos-20-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

877.7007 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 878.70798 303.6
[M+Na]+ 900.68992 304.8
[M-H]- 876.69342 295.8
[M+NH4]+ 895.73452 301.8
[M+K]+ 916.66386 310.4
[M+H-H2O]+ 860.69796 300.1
[M+HCOO]- 922.69890 296.7
[M+CH3COO]- 936.71455 308.1
[M+Na-2H]- 898.67537 279.9
[M]+ 877.70015 297.2
[M]- 877.70125 297.2
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.