CID 12302850

Chandalone

Structural Information

Molecular Formula
C25H24O5
SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=O)O)O)C
InChI
InChI=1S/C25H24O5/c1-14(2)5-6-16-11-15(7-8-19(16)26)18-13-29-21-12-20-17(9-10-25(3,4)30-20)23(27)22(21)24(18)28/h5,7-13,26-27H,6H2,1-4H3
InChIKey
MSKODIWLGXEVTN-UHFFFAOYSA-N
Compound name
5-hydroxy-7-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,2-dimethylpyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.16238 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.169656 199.3
[M+Na]+ 427.151598 209.2
[M-H]- 403.155104 207.3
[M+NH4]+ 422.196203 210.7
[M+K]+ 443.125538 205.9
[M+H-H2O]+ 387.159640 190.4
[M+HCOO]- 449.160581 212.8
[M+CH3COO]- 463.176231 224.5
[M+Na-2H]- 425.137046 202.0
[M]+ 404.16183142 203.9
[M]- 404.16292858 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

No patent data available for this compound.