CID 6438562

Hydroxyisonobilin

Structural Information

Molecular Formula
C20H26O6
SMILES
C/C=C(\C)/C(=O)OC1CC(=C)C(CC(/C(=C/C2C1C(=C)C(=O)O2)/C)O)O
InChI
InChI=1S/C20H26O6/c1-6-10(2)19(23)25-16-7-11(3)14(21)9-15(22)12(4)8-17-18(16)13(5)20(24)26-17/h6,8,14-18,21-22H,3,5,7,9H2,1-2,4H3/b10-6+,12-8+
InChIKey
SDFKKMBWIQKUOQ-ANGAUAEMSA-N
Compound name
[(10E)-7,9-dihydroxy-10-methyl-3,6-dimethylidene-2-oxo-4,5,7,8,9,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2
Patents

362.17294 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.180216 181.0
[M+Na]+ 385.162158 187.4
[M-H]- 361.165664 181.0
[M+NH4]+ 380.206763 192.0
[M+K]+ 401.136098 184.8
[M+H-H2O]+ 345.170200 180.4
[M+HCOO]- 407.171141 192.4
[M+CH3COO]- 421.186791 210.8
[M+Na-2H]- 383.147606 174.4
[M]+ 362.17239142 177.8
[M]- 362.17348858 177.8
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.