CID 131753015

8-deoxy-11-hydroxy-13-chlorogrosheimin

Structural Information

Molecular Formula
C15H19ClO4
SMILES
CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CCl)O
InChI
InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3
InChIKey
RXUIKPFKVDKIDO-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

298.0972 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.10448 166.1
[M+Na]+ 321.08642 174.8
[M-H]- 297.08992 171.8
[M+NH4]+ 316.13102 187.1
[M+K]+ 337.06036 171.9
[M+H-H2O]+ 281.09446 163.9
[M+HCOO]- 343.09540 176.5
[M+CH3COO]- 357.11105 201.2
[M+Na-2H]- 319.07187 164.9
[M]+ 298.09665 163.5
[M]- 298.09775 163.5
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.