CID 182342

Calopogoniumisoflavone b

Structural Information

Molecular Formula
C21H16O5
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OC=C(C3=O)C4=CC5=C(C=C4)OCO5)C
InChI
InChI=1S/C21H16O5/c1-21(2)8-7-13-16(26-21)6-4-14-19(22)15(10-23-20(13)14)12-3-5-17-18(9-12)25-11-24-17/h3-10H,11H2,1-2H3
InChIKey
WVHJQUXAKZCXEP-UHFFFAOYSA-N
Compound name
3-(1,3-benzodioxol-5-yl)-8,8-dimethylpyrano[2,3-f]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

348.09976 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.10704 178.8
[M+Na]+ 371.08898 190.5
[M-H]- 347.09248 191.7
[M+NH4]+ 366.13358 193.4
[M+K]+ 387.06292 190.5
[M+H-H2O]+ 331.09702 171.4
[M+HCOO]- 393.09796 194.8
[M+CH3COO]- 407.11361 191.6
[M+Na-2H]- 369.07443 186.1
[M]+ 348.09921 185.3
[M]- 348.10031 185.3
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