CID 135452274

Schembl12782230

Structural Information

Molecular Formula
C21H16O10
SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C4=C3C=C(C=C(C4=O)O)C(=O)O)O)O)O
InChI
InChI=1S/C21H16O10/c22-8-3-12(23)11-6-15(26)20(31-16(11)4-8)10-5-14(25)19(28)17-9(10)1-7(21(29)30)2-13(24)18(17)27/h1-5,15,20,22-23,25-26,28H,6H2,(H,24,27)(H,29,30)
InChIKey
SDSXQESYQIRNNR-UHFFFAOYSA-N
Compound name
3,4,6-trihydroxy-5-oxo-1-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)benzo[7]annulene-8-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

137
Patents

428.07434 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.08162 197.1
[M+Na]+ 451.06356 207.2
[M+NH4]+ 446.10816 199.4
[M+K]+ 467.03750 206.6
[M-H]- 427.06706 197.8
[M+Na-2H]- 449.04901 196.7
[M]+ 428.07379 198.5
[M]- 428.07489 198.5
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