CID 15907834

Isochandalone

Structural Information

Molecular Formula
C25H24O5
SMILES
CC(=CCC1=C(C2=C(C=C1O)OC=C(C2=O)C3=CC4=C(C=C3)OC(C=C4)(C)C)O)C
InChI
InChI=1S/C25H24O5/c1-14(2)5-7-17-19(26)12-21-22(23(17)27)24(28)18(13-29-21)15-6-8-20-16(11-15)9-10-25(3,4)30-20/h5-6,8-13,26-27H,7H2,1-4H3
InChIKey
CUDNUXBRPAPDBJ-UHFFFAOYSA-N
Compound name
3-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

404.16238 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.16966 199.3
[M+Na]+ 427.15160 209.2
[M-H]- 403.15510 207.3
[M+NH4]+ 422.19620 210.7
[M+K]+ 443.12554 205.9
[M+H-H2O]+ 387.15964 190.4
[M+HCOO]- 449.16058 212.8
[M+CH3COO]- 463.17623 224.5
[M+Na-2H]- 425.13705 202.0
[M]+ 404.16183 203.9
[M]- 404.16293 203.9
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