CID 101049132

Refchem:918794

Structural Information

Molecular Formula
C15H16O5
SMILES
C/1C[C@@]23[C@@H](O2)[C@H](C4=C(C/C=C1)C(C=CC4O)O)OC3=O
InChI
InChI=1S/C15H16O5/c16-9-5-6-10(17)11-8(9)4-2-1-3-7-15-13(20-15)12(11)19-14(15)18/h1-2,5-6,9-10,12-13,16-17H,3-4,7H2/b2-1-/t9?,10?,12-,13-,15-/m0/s1
InChIKey
MWDWCBKPYZJUOT-ZEMVOCFZSA-N
Compound name
(1S,4Z,13S,14S)-8,11-dihydroxy-15,17-dioxatetracyclo[11.2.2.01,14.07,12]heptadeca-4,7(12),9-trien-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

276.09976 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.107036 151.7
[M+Na]+ 299.088978 161.7
[M-H]- 275.092484 155.6
[M+NH4]+ 294.133583 163.4
[M+K]+ 315.062918 161.4
[M+H-H2O]+ 259.097020 151.1
[M+HCOO]- 321.097961 164.4
[M+CH3COO]- 335.113611 162.9
[M+Na-2H]- 297.074426 157.4
[M]+ 276.09921142 153.4
[M]- 276.10030858 153.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe