CID 6483320

Chembl364901

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(C)CC(C1=C(C2=C(C(=C1O)CC=C(C)C)OC(=O)C=C2C3=CC=CC=C3)O)O
InChI
InChI=1S/C25H28O5/c1-14(2)10-11-17-23(28)22(19(26)12-15(3)4)24(29)21-18(13-20(27)30-25(17)21)16-8-6-5-7-9-16/h5-10,13,15,19,26,28-29H,11-12H2,1-4H3
InChIKey
JPWHZIBGIUZCIG-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-6-(1-hydroxy-3-methylbutyl)-8-(3-methylbut-2-enyl)-4-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.19366 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.6
[M+Na]+ 431.182878 206.9
[M-H]- 407.186384 205.1
[M+NH4]+ 426.227483 209.2
[M+K]+ 447.156818 202.9
[M+H-H2O]+ 391.190920 192.4
[M+HCOO]- 453.191861 213.5
[M+CH3COO]- 467.207511 224.5
[M+Na-2H]- 429.168326 197.6
[M]+ 408.19311142 203.6
[M]- 408.19420858 203.6
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.