CID 14829043

12,4-dihydroxbishopsolicepolide

Structural Information

Molecular Formula
C17H20O6
SMILES
CC(=O)OC1CC(=C)C2(C=CC(C2C3C1C(=C)C(=O)O3)(C)O)O
InChI
InChI=1S/C17H20O6/c1-8-7-11(22-10(3)18)12-9(2)15(19)23-13(12)14-16(4,20)5-6-17(8,14)21/h5-6,11-14,20-21H,1-2,7H2,3-4H3
InChIKey
IUILTRTZOIEUTM-UHFFFAOYSA-N
Compound name
(6a,9-dihydroxy-9-methyl-3,6-dimethylidene-2-oxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.12598 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.13326 168.6
[M+Na]+ 343.11520 176.2
[M-H]- 319.11870 173.7
[M+NH4]+ 338.15980 188.9
[M+K]+ 359.08914 175.1
[M+H-H2O]+ 303.12324 167.1
[M+HCOO]- 365.12418 181.8
[M+CH3COO]- 379.13983 204.4
[M+Na-2H]- 341.10065 168.5
[M]+ 320.12543 166.6
[M]- 320.12653 166.6
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.