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]+ 301.107036 164.9
[M+Na]+ 323.088978 173.4
[M-H]- 299.092484 171.0
[M+NH4]+ 318.133583 179.6
[M+K]+ 339.062918 170.2
[M+H-H2O]+ 283.097020 157.7
[M+HCOO]- 345.097961 185.9
[M+CH3COO]- 359.113611 203.8
[M+Na-2H]- 321.074426 165.5
[M]+ 300.09921142 168.3
[M]- 300.10030858 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.