CID 44257559

S-3'-hydroxy-4,4'-dimethoxydalbergione

Structural Information

Molecular Formula
C17H16O5
SMILES
COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=O)C(=CC2=O)OC)O
InChI
InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1
InChIKey
BJJFYNLYABNPSS-NSHDSACASA-N
Compound name
2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-enyl]-5-methoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.09976 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.10704 164.9
[M+Na]+ 323.08898 173.4
[M-H]- 299.09248 171.0
[M+NH4]+ 318.13358 179.6
[M+K]+ 339.06292 170.2
[M+H-H2O]+ 283.09702 157.7
[M+HCOO]- 345.09796 185.9
[M+CH3COO]- 359.11361 203.8
[M+Na-2H]- 321.07443 165.5
[M]+ 300.09921 168.3
[M]- 300.10031 168.3
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.