CID 291859

Tetrabromogallein

Structural Information

Molecular Formula
C20H8Br4O7
SMILES
C1=CC(=C(C2=C1C(=C3C=CC(=O)C(=C3O2)O)C4=C(C(=C(C(=C4Br)Br)Br)Br)C(=O)O)O)O
InChI
InChI=1S/C20H8Br4O7/c21-12-10(11(20(29)30)13(22)15(24)14(12)23)9-5-1-3-7(25)16(27)18(5)31-19-6(9)2-4-8(26)17(19)28/h1-4,25,27-28H,(H,29,30)
InChIKey
RQEUFMQVJFXATG-UHFFFAOYSA-N
Compound name
2,3,4,5-tetrabromo-6-(3,4,5-trihydroxy-6-oxoxanthen-9-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.7004 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.70768 174.6
[M+Na]+ 698.68962 177.5
[M-H]- 674.69312 178.0
[M+NH4]+ 693.73422 179.8
[M+K]+ 714.66356 168.0
[M+H-H2O]+ 658.69766 190.5
[M+HCOO]- 720.69860 175.8
[M+CH3COO]- 734.71425 248.9
[M+Na-2H]- 696.67507 173.9
[M]+ 675.69985 212.7
[M]- 675.70095 212.7
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.