CID 5320053

Neobavaisoflavone

Structural Information

Molecular Formula
C20H18O4
SMILES
CC(=CCC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O)C
InChI
InChI=1S/C20H18O4/c1-12(2)3-4-14-9-13(5-8-18(14)22)17-11-24-19-10-15(21)6-7-16(19)20(17)23/h3,5-11,21-22H,4H2,1-2H3
InChIKey
OBGPEBYHGIUFBN-UHFFFAOYSA-N
Compound name
7-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

206
Patents

322.1205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12778 175.0
[M+Na]+ 345.10972 184.1
[M-H]- 321.11322 181.5
[M+NH4]+ 340.15432 188.0
[M+K]+ 361.08366 179.7
[M+H-H2O]+ 305.11776 167.2
[M+HCOO]- 367.11870 193.2
[M+CH3COO]- 381.13435 206.2
[M+Na-2H]- 343.09517 178.1
[M]+ 322.11995 177.4
[M]- 322.12105 177.4
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