CID 10737339

Chembl131914

Structural Information

Molecular Formula
C21H14O6
SMILES
C1=CC(=CC(=C1)C2=CC(=C(C(=O)C(=C2O)O)O)C3=CC=CC(=C3)C=O)C=O
InChI
InChI=1S/C21H14O6/c22-10-12-3-1-5-14(7-12)16-9-17(15-6-2-4-13(8-15)11-23)19(25)21(27)20(26)18(16)24/h1-11H,(H3,24,25,26,27)
InChIKey
JBXVMFAWZHGYMI-UHFFFAOYSA-N
Compound name
3-[3-(3-formylphenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]benzaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

362.07904 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08632 182.3
[M+Na]+ 385.06826 190.2
[M-H]- 361.07176 190.7
[M+NH4]+ 380.11286 192.4
[M+K]+ 401.04220 191.4
[M+H-H2O]+ 345.07630 175.7
[M+HCOO]- 407.07724 201.9
[M+CH3COO]- 421.09289 211.2
[M+Na-2H]- 383.05371 182.5
[M]+ 362.07849 181.8
[M]- 362.07959 181.8
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.