CID 115019

3,4-dimethoxydalbergione

Structural Information

Molecular Formula
C17H16O4
SMILES
COC1=C(C(=O)C(=CC1=O)[C@H](C=C)C2=CC=CC=C2)OC
InChI
InChI=1S/C17H16O4/c1-4-12(11-8-6-5-7-9-11)13-10-14(18)16(20-2)17(21-3)15(13)19/h4-10,12H,1H2,2-3H3/t12-/m1/s1
InChIKey
LJEJBLOFFDLRIH-GFCCVEGCSA-N
Compound name
2,3-dimethoxy-5-[(1R)-1-phenylprop-2-enyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

3
Patents

284.10486 Da
Monoisotopic Mass

2.9
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

patents stripe