CID 131752041

1b-hydroperoxy-5b-hydroxy-4,14-cyclo-9,11-germacradien-12,6a-olide

Structural Information

Molecular Formula
C15H20O5
SMILES
CC12CC[C@H](/C(=C/C[C@@H]3[C@@H]([C@H]1O)OC(=O)C3=C)/C2)OO
InChI
InChI=1S/C15H20O5/c1-8-10-4-3-9-7-15(2,6-5-11(9)20-18)13(16)12(10)19-14(8)17/h3,10-13,16,18H,1,4-7H2,2H3/b9-3+/t10-,11+,12-,13+,15?/m0/s1
InChIKey
JXXWNBNYEWOORY-IIHAKNSESA-N
Compound name
(2S,3S,7S,9E,11R)-11-hydroperoxy-2-hydroxy-1-methyl-6-methylidene-4-oxatricyclo[8.3.1.03,7]tetradec-9-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 179.0
[M+Na]+ 303.12029 183.9
[M-H]- 279.12379 179.8
[M+NH4]+ 298.16489 187.8
[M+K]+ 319.09423 183.2
[M+H-H2O]+ 263.12833 175.8
[M+HCOO]- 325.12927 183.8
[M+CH3COO]- 339.14492 228.1
[M+Na-2H]- 301.10574 176.3
[M]+ 280.13052 177.9
[M]- 280.13162 177.9
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

No patent data available for this compound.