CID 78190875

Chembl4203476

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC1=C(C=CC(=C1)C2C(C(=O)C3=C(O2)C(=C(C=C3)O)CC=C(C)C)O)O)C
InChI
InChI=1S/C25H28O5/c1-14(2)5-7-16-13-17(8-11-20(16)26)24-23(29)22(28)19-10-12-21(27)18(25(19)30-24)9-6-15(3)4/h5-6,8,10-13,23-24,26-27,29H,7,9H2,1-4H3
InChIKey
LAQLCZKPJGMFRM-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.19366 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.20094 200.8
[M+Na]+ 431.18288 206.8
[M-H]- 407.18638 204.9
[M+NH4]+ 426.22748 209.6
[M+K]+ 447.15682 202.0
[M+H-H2O]+ 391.19092 193.1
[M+HCOO]- 453.19186 212.1
[M+CH3COO]- 467.20751 224.4
[M+Na-2H]- 429.16833 196.7
[M]+ 408.19311 201.3
[M]- 408.19421 201.3
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.