CID 15801061

Rosmadial

Structural Information

Molecular Formula
C20H24O5
SMILES
CC(C)C1=C(C2=C(C(=C1)C=O)[C@]3(CCCC([C@@H]3C=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/t14-,20+/m0/s1
InChIKey
JBWRHBJFAVSAMJ-VBKZILBWSA-N
Compound name
(1'S,3R)-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

1
References

133
Patents

344.16238 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.169656 176.4
[M+Na]+ 367.151598 185.7
[M-H]- 343.155104 182.8
[M+NH4]+ 362.196203 195.8
[M+K]+ 383.125538 182.8
[M+H-H2O]+ 327.159640 172.2
[M+HCOO]- 389.160581 191.4
[M+CH3COO]- 403.176231 212.6
[M+Na-2H]- 365.137046 177.2
[M]+ 344.16183142 178.8
[M]- 344.16292858 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

patents stripe