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

20
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 161.7
[M+Na]+ 321.08642 168.8
[M+NH4]+ 316.13102 169.7
[M+K]+ 337.06036 167.0
[M-H]- 297.08992 162.4
[M+Na-2H]- 319.07187 161.3
[M]+ 298.09665 163.0
[M]- 298.09775 163.0
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