CID 23643541

Renieroside b1

Structural Information

Molecular Formula
C53H97NO9
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)/C
InChI
InChI=1S/C53H97NO9/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-36-41-47(57)52(61)54-45(43-62-53-51(60)50(59)49(58)48(42-55)63-53)46(56)40-37-33-35-39-44(3)38-34-31-29-11-9-7-5-2/h13-14,34,37-40,45-51,53,55-60H,4-12,15-33,35-36,41-43H2,1-3H3,(H,54,61)/b14-13-,38-34+,40-37+,44-39+/t45-,46+,47+,48+,49+,50-,51+,53+/m0/s1
InChIKey
AGFKRWRLAJDUHQ-YHBZXAMRSA-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]octacos-21-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

891.7163 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 892.72358 306.4
[M+Na]+ 914.70552 307.5
[M-H]- 890.70902 298.3
[M+NH4]+ 909.75012 304.6
[M+K]+ 930.67946 313.5
[M+H-H2O]+ 874.71356 302.9
[M+HCOO]- 936.71450 299.2
[M+CH3COO]- 950.73015 310.6
[M+Na-2H]- 912.69097 282.4
[M]+ 891.71575 300.2
[M]- 891.71685 300.2
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.