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]+ 547.29018 219.2
[M+Na]+ 569.27212 222.0
[M-H]- 545.27562 228.7
[M+NH4]+ 564.31672 233.0
[M+K]+ 585.24606 221.5
[M+H-H2O]+ 529.28016 215.8
[M+HCOO]- 591.28110 216.1
[M+CH3COO]- 605.29675 224.3
[M+Na-2H]- 567.25757 214.9
[M]+ 546.28235 215.9
[M]- 546.28345 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.