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
3
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]+ 359.14891 183.8
[M+Na]+ 381.13085 190.7
[M-H]- 357.13435 187.2
[M+NH4]+ 376.17545 193.9
[M+K]+ 397.10479 187.4
[M+H-H2O]+ 341.13889 176.9
[M+HCOO]- 403.13983 195.5
[M+CH3COO]- 417.15548 209.6
[M+Na-2H]- 379.11630 186.2
[M]+ 358.14108 184.2
[M]- 358.14218 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.