CID 5318890

Chembl492424

Structural Information

Molecular Formula
C25H28O5
SMILES
CC(=CCC(CC1=C2C(=C(C=C1O)O)C(=O)CC(O2)C3=CC=CC=C3O)C(=C)C)C
InChI
InChI=1S/C25H28O5/c1-14(2)9-10-16(15(3)4)11-18-20(27)12-21(28)24-22(29)13-23(30-25(18)24)17-7-5-6-8-19(17)26/h5-9,12,16,23,26-28H,3,10-11,13H2,1-2,4H3
InChIKey
OGBMVWVBHWHRGD-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-2-(2-hydroxyphenyl)-8-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

42
Patents

408.19366 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.200936 200.1
[M+Na]+ 431.182878 204.8
[M-H]- 407.186384 203.8
[M+NH4]+ 426.227483 208.5
[M+K]+ 447.156818 200.5
[M+H-H2O]+ 391.190920 192.4
[M+HCOO]- 453.191861 210.4
[M+CH3COO]- 467.207511 224.6
[M+Na-2H]- 429.168326 195.5
[M]+ 408.19311142 199.6
[M]- 408.19420858 199.6
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

patents stripe