CID 10337211

Bavachinin

Structural Information

Molecular Formula
C21H22O4
SMILES
CC(=CCC1=CC2=C(C=C1OC)O[C@@H](CC2=O)C3=CC=C(C=C3)O)C
InChI
InChI=1S/C21H22O4/c1-13(2)4-5-15-10-17-18(23)11-20(14-6-8-16(22)9-7-14)25-21(17)12-19(15)24-3/h4,6-10,12,20,22H,5,11H2,1-3H3/t20-/m0/s1
InChIKey
VOCGSQHKPZSIKB-FQEVSTJZSA-N
Compound name
(2S)-2-(4-hydroxyphenyl)-7-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

49
References

663
Patents

338.1518 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15908 180.6
[M+Na]+ 361.14102 187.8
[M-H]- 337.14452 187.5
[M+NH4]+ 356.18562 193.4
[M+K]+ 377.11496 184.2
[M+H-H2O]+ 321.14906 172.5
[M+HCOO]- 383.15000 197.1
[M+CH3COO]- 397.16565 212.1
[M+Na-2H]- 359.12647 181.8
[M]+ 338.15125 182.3
[M]- 338.15235 182.3
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

patents stripe