CID 442255

Asebogenin

Structural Information

Molecular Formula
C16H16O5
SMILES
COC1=CC(=C(C(=C1)O)C(=O)CCC2=CC=C(C=C2)O)O
InChI
InChI=1S/C16H16O5/c1-21-12-8-14(19)16(15(20)9-12)13(18)7-4-10-2-5-11(17)6-3-10/h2-3,5-6,8-9,17,19-20H,4,7H2,1H3
InChIKey
UPXIBKPHJYQSGP-UHFFFAOYSA-N
Compound name
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

19
Patents

288.09976 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.10704 163.8
[M+Na]+ 311.08898 171.4
[M-H]- 287.09248 167.2
[M+NH4]+ 306.13358 177.5
[M+K]+ 327.06292 167.7
[M+H-H2O]+ 271.09702 156.8
[M+HCOO]- 333.09796 183.1
[M+CH3COO]- 347.11361 196.1
[M+Na-2H]- 309.07443 165.5
[M]+ 288.09921 165.5
[M]- 288.10031 165.5
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