CID 325518

Cajanone

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=CC(=C(C=C1O)O)C2COC3=C(C2=O)C(=C4C=CC(OC4=C3)(C)C)O)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-6-14-9-16(19(27)10-18(14)26)17-12-30-21-11-20-15(7-8-25(3,4)31-20)23(28)22(21)24(17)29/h5,7-11,17,26-28H,6,12H2,1-4H3
InChIKey
BAKSOIVZFARRJC-UHFFFAOYSA-N
Compound name
7-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2
Patents

422.17294 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.3
[M+Na]+ 445.16216 211.4
[M-H]- 421.16566 209.5
[M+NH4]+ 440.20676 213.2
[M+K]+ 461.13610 208.7
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 212.5
[M+CH3COO]- 481.18679 227.1
[M+Na-2H]- 443.14761 203.6
[M]+ 422.17239 205.4
[M]- 422.17349 205.4
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