CID 42607935

Cajaflavanone

Structural Information

Molecular Formula
C25H26O5
SMILES
CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC(CC2=O)C4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C25H26O5/c1-14(2)5-10-17-22(28)21-19(27)13-20(15-6-8-16(26)9-7-15)29-24(21)18-11-12-25(3,4)30-23(17)18/h5-9,11-12,20,26,28H,10,13H2,1-4H3
InChIKey
TXWYWZHIUMRYOS-UHFFFAOYSA-N
Compound name
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

406.178 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18528 198.5
[M+Na]+ 429.16722 213.0
[M+NH4]+ 424.21182 206.6
[M+K]+ 445.14116 204.2
[M-H]- 405.17072 204.9
[M+Na-2H]- 427.15267 202.4
[M]+ 406.17745 202.7
[M]- 406.17855 202.7
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