CID 10319282

Schembl1171210

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC1=C(C=CC(=C1)C2CC(=O)C3=C(C=C(C(=C3O2)CC=C(C)C)O)O)O)C
InChI
InChI=1S/C25H28O5/c1-14(2)5-7-16-11-17(8-10-19(16)26)23-13-22(29)24-21(28)12-20(27)18(25(24)30-23)9-6-15(3)4/h5-6,8,10-12,23,26-28H,7,9,13H2,1-4H3
InChIKey
BMIMEYWWZBBDCM-UHFFFAOYSA-N
Compound name
5,7-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

7
Patents

408.19366 Da
Monoisotopic Mass

6.2
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

patents stripe