CID 443349

7-dehydrologanin tetraacetate

Structural Information

Molecular Formula
C25H32O14
SMILES
C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C(=O)OC
InChI
InChI=1S/C25H32O14/c1-10-17(30)7-15-16(23(31)32-6)8-34-24(19(10)15)39-25-22(37-14(5)29)21(36-13(4)28)20(35-12(3)27)18(38-25)9-33-11(2)26/h8,10,15,18-22,24-25H,7,9H2,1-6H3/t10-,15+,18+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKey
WXNZYXJASJZABT-SIDXAJJHSA-N
Compound name
methyl (1S,4aS,7R,7aS)-7-methyl-6-oxo-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1792 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.186476 213.1
[M+Na]+ 579.168418 214.8
[M-H]- 555.171924 220.5
[M+NH4]+ 574.213023 217.1
[M+K]+ 595.142358 221.0
[M+H-H2O]+ 539.176460 207.7
[M+HCOO]- 601.177401 222.1
[M+CH3COO]- 615.193051 254.4
[M+Na-2H]- 577.153866 206.3
[M]+ 556.17865142 224.4
[M]- 556.17974858 224.4
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.