CID 23643434
Renieroside a2
Structural Information
- Molecular Formula
- C50H91NO9
- 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/CCCCCCC)O)O
- InChI
- InChI=1S/C50H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h16-18,26,28,30,36,38,42-48,50,52-57H,3-15,19-25,27,29,31-35,37,39-41H2,1-2H3,(H,51,58)/b18-17-,26-16+,30-28+,38-36+/t42-,43+,44+,45+,46+,47-,48+,50+/m0/s1
- InChIKey
- HTMBNFLKHVHXND-UVDNPPFTSA-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]hexacos-17-enamide
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 850.67668 | 299.1 |
[M+Na]+ | 872.65862 | 300.1 |
[M-H]- | 848.66212 | 290.6 |
[M+NH4]+ | 867.70322 | 295.7 |
[M+K]+ | 888.63256 | 304.4 |
[M+H-H2O]+ | 832.66666 | 295.2 |
[M+HCOO]- | 894.66760 | 295.4 |
[M+CH3COO]- | 908.68325 | 302.3 |
[M+Na-2H]- | 870.64407 | 275.3 |
[M]+ | 849.66885 | 292.1 |
[M]- | 849.66995 | 292.1 |
Literature stripe
Patent stripe
No patent data available for this compound.