CID 86573641

(9s,12r,14s)-3,6-dihydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one

Structural Information

Molecular Formula
C15H16O6
SMILES
C[C@@]12C[C@H]3[C@@H](CO1)C(=O)C4=C(C3O2)C(=C(C=C4O)OC)O
InChI
InChI=1S/C15H16O6/c1-15-4-6-7(5-20-15)12(17)10-8(16)3-9(19-2)13(18)11(10)14(6)21-15/h3,6-7,14,16,18H,4-5H2,1-2H3/t6-,7+,14?,15+/m0/s1
InChIKey
JSFXOJVYQRUNET-OHJVYMOHSA-N
Compound name
(9S,12R,14S)-3,6-dihydroxy-4-methoxy-12-methyl-11,15-dioxatetracyclo[10.2.1.02,7.09,14]pentadeca-2(7),3,5-trien-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.0947 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 160.3
[M+Na]+ 315.08392 169.6
[M-H]- 291.08742 163.6
[M+NH4]+ 310.12852 180.0
[M+K]+ 331.05786 168.5
[M+H-H2O]+ 275.09196 156.0
[M+HCOO]- 337.09290 171.4
[M+CH3COO]- 351.10855 172.0
[M+Na-2H]- 313.06937 166.7
[M]+ 292.09415 164.5
[M]- 292.09525 164.5
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.