CID 135846960

Chembl251899

Structural Information

Molecular Formula
C17H16O5
SMILES
CCCC1=CC(=C2C(=CC3=CC(=O)C=C(C3=C2O)OC)O1)O
InChI
InChI=1S/C17H16O5/c1-3-4-11-8-12(19)16-14(22-11)6-9-5-10(18)7-13(21-2)15(9)17(16)20/h5-8,19-20H,3-4H2,1-2H3
InChIKey
LDMQRCVYCRJINJ-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-6-methoxy-2-propylbenzo[g]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

300.09976 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 165.2
[M+Na]+ 323.08898 177.3
[M-H]- 299.09248 170.4
[M+NH4]+ 318.13358 180.9
[M+K]+ 339.06292 174.2
[M+H-H2O]+ 283.09702 158.3
[M+HCOO]- 345.09796 185.1
[M+CH3COO]- 359.11361 202.8
[M+Na-2H]- 321.07443 172.2
[M]+ 300.09921 172.7
[M]- 300.10031 172.7
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