CID 156908037

2,3,4,5-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2h-chromen-2-yl)benzo[7]annulen-6-one

Structural Information

Molecular Formula
C20H16O9
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC4=CC(=C(C(=C4C(=O)C(=C3)O)O)O)O)O
InChI
InChI=1S/C20H16O9/c21-9-4-11(22)10-6-14(25)20(29-15(10)5-9)8-1-7-2-13(24)18(27)19(28)16(7)17(26)12(23)3-8/h1-5,14,20-22,24-25,27-28H,6H2,(H,23,26)
InChIKey
KOXRJHMEFYNYME-UHFFFAOYSA-N
Compound name
2,3,4,6-tetrahydroxy-8-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

5
Patents

400.07944 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08672 190.8
[M+Na]+ 423.06866 198.9
[M-H]- 399.07216 194.7
[M+NH4]+ 418.11326 198.2
[M+K]+ 439.04260 202.8
[M+H-H2O]+ 383.07670 185.4
[M+HCOO]- 445.07764 200.7
[M+CH3COO]- 459.09329 199.0
[M+Na-2H]- 421.05411 192.0
[M]+ 400.07889 190.0
[M]- 400.07999 190.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe