CID 174861

(s)-4,4'-dimethoxydalbergione

Structural Information

Molecular Formula
C17H16O4
SMILES
COC1=CC=C(C=C1)[C@H](C=C)C2=CC(=O)C(=CC2=O)OC
InChI
InChI=1S/C17H16O4/c1-4-13(11-5-7-12(20-2)8-6-11)14-9-16(19)17(21-3)10-15(14)18/h4-10,13H,1H2,2-3H3/t13-/m0/s1
InChIKey
FSNITHOUQGJHTR-ZDUSSCGKSA-N
Compound name
2-methoxy-5-[(1S)-1-(4-methoxyphenyl)prop-2-enyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

284.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 162.0
[M+Na]+ 307.09408 170.3
[M-H]- 283.09758 169.1
[M+NH4]+ 302.13868 177.9
[M+K]+ 323.06802 167.2
[M+H-H2O]+ 267.10212 154.5
[M+HCOO]- 329.10306 184.4
[M+CH3COO]- 343.11871 202.7
[M+Na-2H]- 305.07953 163.7
[M]+ 284.10431 165.4
[M]- 284.10541 165.4
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.