CID 71574129

Reevesioside a

Structural Information

Molecular Formula
C30H42O9
SMILES
C[C@@H]1C[C@@H]2[C@H]([C@@H](O1)O[C@H]3CC[C@@]4([C@H]5CC[C@@]6([C@H](CC[C@@]6([C@@H]5CC[C@@]4(C3)O)O)C7=CC(=O)OC7)C)C=O)OCO2
InChI
InChI=1S/C30H42O9/c1-17-11-23-25(37-16-36-23)26(38-17)39-19-3-8-28(15-31)21-4-7-27(2)20(18-12-24(32)35-14-18)6-10-30(27,34)22(21)5-9-29(28,33)13-19/h12,15,17,19-23,25-26,33-34H,3-11,13-14,16H2,1-2H3/t17-,19+,20-,21+,22-,23-,25-,26+,27-,28+,29+,30+/m1/s1
InChIKey
NFEBANRHGACDSG-HWJZLDIISA-N
Compound name
(3S,5S,8R,9S,10S,13R,14S,17R)-3-[[(3aR,4S,6R,7aR)-6-methyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

546.2829 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.290176 219.2
[M+Na]+ 569.272118 222.0
[M-H]- 545.275624 228.7
[M+NH4]+ 564.316723 233.0
[M+K]+ 585.246058 221.5
[M+H-H2O]+ 529.280160 215.8
[M+HCOO]- 591.281101 216.1
[M+CH3COO]- 605.296751 224.3
[M+Na-2H]- 567.257566 214.9
[M]+ 546.28235142 215.9
[M]- 546.28344858 215.9
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.