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]+ 557.18648 213.1
[M+Na]+ 579.16842 214.8
[M-H]- 555.17192 220.5
[M+NH4]+ 574.21302 217.1
[M+K]+ 595.14236 221.0
[M+H-H2O]+ 539.17646 207.7
[M+HCOO]- 601.17740 222.1
[M+CH3COO]- 615.19305 254.4
[M+Na-2H]- 577.15387 206.3
[M]+ 556.17865 224.4
[M]- 556.17975 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.