CID 443343

7-epiloganin tetraacetate

Structural Information

Molecular Formula
C25H34O14
SMILES
C[C@H]1[C@@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O
InChI
InChI=1S/C25H34O14/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/h8,10,15,17-22,24-25,30H,7,9H2,1-6H3/t10-,15+,17+,18+,19+,20+,21-,22+,24-,25-/m0/s1
InChIKey
WZCFCKSAJWMDCC-QXKHIQGTSA-N
Compound name
methyl (1S,4aS,6R,7R,7aS)-6-hydroxy-7-methyl-1-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.1949 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.20218 215.8
[M+Na]+ 581.18412 216.7
[M-H]- 557.18762 221.9
[M+NH4]+ 576.22872 219.1
[M+K]+ 597.15806 223.0
[M+H-H2O]+ 541.19216 210.4
[M+HCOO]- 603.19310 223.1
[M+CH3COO]- 617.20875 253.2
[M+Na-2H]- 579.16957 208.5
[M]+ 558.19435 226.1
[M]- 558.19545 226.1
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.