CID 57525

Biflorin (capraria)

Structural Information

Molecular Formula
C20H20O3
SMILES
CC1=C2C3=C(C=C1)C(=COC3=C(C(=O)C2=O)C)CCC=C(C)C
InChI
InChI=1S/C20H20O3/c1-11(2)6-5-7-14-10-23-20-13(4)18(21)19(22)16-12(3)8-9-15(14)17(16)20/h6,8-10H,5,7H2,1-4H3
InChIKey
DSVUOBIQVPVZST-UHFFFAOYSA-N
Compound name
8,12-dimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),6,8-pentaene-10,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

308.14124 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14852 171.6
[M+Na]+ 331.13046 186.4
[M+NH4]+ 326.17506 179.8
[M+K]+ 347.10440 178.6
[M-H]- 307.13396 175.4
[M+Na-2H]- 329.11591 174.4
[M]+ 308.14069 174.9
[M]- 308.14179 174.9
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