CID 44257380

5-deoxykievitone hydrate

Structural Information

Molecular Formula
C20H22O6
SMILES
CC(C)(CCC1=C(C=CC2=C1OCC(C2=O)C3=C(C=C(C=C3)O)O)O)O
InChI
InChI=1S/C20H22O6/c1-20(2,25)8-7-13-16(22)6-5-14-18(24)15(10-26-19(13)14)12-4-3-11(21)9-17(12)23/h3-6,9,15,21-23,25H,7-8,10H2,1-2H3
InChIKey
BYQKGWSQMLLYGJ-UHFFFAOYSA-N
Compound name
3-(2,4-dihydroxyphenyl)-7-hydroxy-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

358.14163 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.148906 183.8
[M+Na]+ 381.130848 190.7
[M-H]- 357.134354 187.2
[M+NH4]+ 376.175453 193.9
[M+K]+ 397.104788 187.4
[M+H-H2O]+ 341.138890 176.9
[M+HCOO]- 403.139831 195.5
[M+CH3COO]- 417.155481 209.6
[M+Na-2H]- 379.116296 186.2
[M]+ 358.14108142 184.2
[M]- 358.14217858 184.2
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

No patent data available for this compound.