CID 72996596

(-)-rosmadial

Structural Information

Molecular Formula
C20H24O5
SMILES
CC(C)C1=C(C2=C(C(=C1)C=O)C3(CCCC(C3C=O)(C)C)C(=O)O2)O
InChI
InChI=1S/C20H24O5/c1-11(2)13-8-12(9-21)15-17(16(13)23)25-18(24)20(15)7-5-6-19(3,4)14(20)10-22/h8-11,14,23H,5-7H2,1-4H3
InChIKey
JBWRHBJFAVSAMJ-UHFFFAOYSA-N
Compound name
7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

344.16238 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.16966 176.4
[M+Na]+ 367.15160 185.7
[M-H]- 343.15510 182.8
[M+NH4]+ 362.19620 195.8
[M+K]+ 383.12554 182.8
[M+H-H2O]+ 327.15964 172.2
[M+HCOO]- 389.16058 191.4
[M+CH3COO]- 403.17623 212.6
[M+Na-2H]- 365.13705 177.2
[M]+ 344.16183 178.8
[M]- 344.16293 178.8
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

No patent data available for this compound.