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]+ 423.180216 203.3
[M+Na]+ 445.162158 211.4
[M-H]- 421.165664 209.5
[M+NH4]+ 440.206763 213.2
[M+K]+ 461.136098 208.7
[M+H-H2O]+ 405.170200 195.1
[M+HCOO]- 467.171141 212.5
[M+CH3COO]- 481.186791 227.1
[M+Na-2H]- 443.147606 203.6
[M]+ 422.17239142 205.4
[M]- 422.17348858 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.