CID 163749

2,3-dihydroauriculatin

Structural Information

Molecular Formula
C25H26O6
SMILES
CC(=CCC1=C2C(=C(C3=C1OCC(C3=O)C4=C(C=C(C=C4)O)O)O)C=CC(O2)(C)C)C
InChI
InChI=1S/C25H26O6/c1-13(2)5-7-17-23-16(9-10-25(3,4)31-23)21(28)20-22(29)18(12-30-24(17)20)15-8-6-14(26)11-19(15)27/h5-6,8-11,18,26-28H,7,12H2,1-4H3
InChIKey
QIUJXSRLJRBVHI-UHFFFAOYSA-N
Compound name
7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

422.17294 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.18022 203.3
[M+Na]+ 445.16216 211.4
[M-H]- 421.16566 209.5
[M+NH4]+ 440.20676 213.2
[M+K]+ 461.13610 208.7
[M+H-H2O]+ 405.17020 195.1
[M+HCOO]- 467.17114 212.5
[M+CH3COO]- 481.18679 227.1
[M+Na-2H]- 443.14761 203.6
[M]+ 422.17239 205.4
[M]- 422.17349 205.4
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.