CID 5810067

Derrubone

Structural Information

Molecular Formula
C21H18O6
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OCO4)O)C
InChI
InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3
InChIKey
FTBGFGQPUMCUSC-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

231
Patents

366.11035 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.11763 185.7
[M+Na]+ 389.09957 195.4
[M-H]- 365.10307 194.7
[M+NH4]+ 384.14417 197.0
[M+K]+ 405.07351 193.8
[M+H-H2O]+ 349.10761 179.3
[M+HCOO]- 411.10855 200.9
[M+CH3COO]- 425.12420 196.8
[M+Na-2H]- 387.08502 188.1
[M]+ 366.10980 191.3
[M]- 366.11090 191.3
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