CID 5260103

8-deoxy-11,13-dihydroxygrosheimin

Structural Information

Molecular Formula
C15H20O5
SMILES
CC1C2C(CC1=O)C(=C)CCC3C2OC(=O)C3(CO)O
InChI
InChI=1S/C15H20O5/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,16,19H,1,3-6H2,2H3
InChIKey
XJUFXNXZZRHROZ-UHFFFAOYSA-N
Compound name
3-hydroxy-3-(hydroxymethyl)-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

24
Patents

280.13107 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13835 161.4
[M+Na]+ 303.12029 167.9
[M-H]- 279.12379 166.1
[M+NH4]+ 298.16489 181.3
[M+K]+ 319.09423 166.8
[M+H-H2O]+ 263.12833 159.4
[M+HCOO]- 325.12927 174.5
[M+CH3COO]- 339.14492 197.7
[M+Na-2H]- 301.10574 160.6
[M]+ 280.13052 156.8
[M]- 280.13162 156.8
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