CID 23643431

Renieroside b2

Structural Information

Molecular Formula
C51H93NO9
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=C/CCCCCCC)O)O
InChI
InChI=1S/C51H93NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-34-39-45(55)50(59)52-43(41-60-51-49(58)48(57)47(56)46(40-53)61-51)44(54)38-35-31-33-37-42(3)36-32-29-27-11-9-7-5-2/h15-16,32,35-38,43-49,51,53-58H,4-14,17-31,33-34,39-41H2,1-3H3,(H,52,59)/b16-15-,36-32+,38-35+,42-37+/t43-,44+,45+,46+,47+,48-,49+,51+/m0/s1
InChIKey
AQQLKBRQBGXQRR-FMUKNBHASA-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]hexacos-17-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

863.68506 Da
Monoisotopic Mass

14.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.69234 300.7
[M+Na]+ 886.67428 302.0
[M-H]- 862.67778 293.3
[M+NH4]+ 881.71888 298.9
[M+K]+ 902.64822 307.3
[M+H-H2O]+ 846.68232 297.3
[M+HCOO]- 908.68326 294.2
[M+CH3COO]- 922.69891 305.6
[M+Na-2H]- 884.65973 277.3
[M]+ 863.68451 294.1
[M]- 863.68561 294.1
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.