CID 10291777

Chembl457678

Structural Information

Molecular Formula
C20H20O6
SMILES
CC(C)(C1CC2=C(O1)C=CC3=C2O[C@@H](CC3=O)C4=C(C=C(C=C4)O)O)O
InChI
InChI=1S/C20H20O6/c1-20(2,24)18-8-13-16(25-18)6-5-12-15(23)9-17(26-19(12)13)11-4-3-10(21)7-14(11)22/h3-7,17-18,21-22,24H,8-9H2,1-2H3/t17-,18?/m0/s1
InChIKey
JXVOAHGNNBAJCD-ZENAZSQFSA-N
Compound name
(2S)-2-(2,4-dihydroxyphenyl)-8-(2-hydroxypropan-2-yl)-2,3,8,9-tetrahydrofuro[2,3-h]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

356.12598 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.13326 181.0
[M+Na]+ 379.11520 188.7
[M-H]- 355.11870 187.5
[M+NH4]+ 374.15980 193.3
[M+K]+ 395.08914 186.7
[M+H-H2O]+ 339.12324 175.6
[M+HCOO]- 401.12418 192.4
[M+CH3COO]- 415.13983 210.3
[M+Na-2H]- 377.10065 184.1
[M]+ 356.12543 182.2
[M]- 356.12653 182.2
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

patents stripe