CID 14236566

Bavachin

Structural Information

Molecular Formula
C20H20O4
SMILES
CC(=CCC1=CC2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C
InChI
InChI=1S/C20H20O4/c1-12(2)3-4-14-9-16-18(23)11-19(24-20(16)10-17(14)22)13-5-7-15(21)8-6-13/h3,5-10,19,21-22H,4,11H2,1-2H3/t19-/m0/s1
InChIKey
OAUREGNZECGNQS-IBGZPJMESA-N
Compound name
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

57
References

415
Patents

324.13617 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14345 176.4
[M+Na]+ 347.12539 183.5
[M-H]- 323.12889 182.0
[M+NH4]+ 342.16999 189.1
[M+K]+ 363.09933 179.4
[M+H-H2O]+ 307.13343 168.8
[M+HCOO]- 369.13437 191.7
[M+CH3COO]- 383.15002 206.9
[M+Na-2H]- 345.11084 177.7
[M]+ 324.13562 176.0
[M]- 324.13672 176.0
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