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]+ 281.138346 179.0
[M+Na]+ 303.120288 183.9
[M-H]- 279.123794 179.8
[M+NH4]+ 298.164893 187.8
[M+K]+ 319.094228 183.2
[M+H-H2O]+ 263.128330 175.8
[M+HCOO]- 325.129271 183.8
[M+CH3COO]- 339.144921 228.1
[M+Na-2H]- 301.105736 176.3
[M]+ 280.13052142 177.9
[M]- 280.13161858 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.