CID 135484866

Nsc643701

Structural Information

Molecular Formula
C22H14O9
SMILES
C1=CC(=C(C2=CC(=C(C=C2)O)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)C(=C1)C(=O)O
InChI
InChI=1S/C22H14O9/c23-16-6-4-10(8-14(16)21(28)29)18(11-5-7-17(24)15(9-11)22(30)31)12-2-1-3-13(19(12)25)20(26)27/h1-9,23-24H,(H,26,27)(H,28,29)(H,30,31)
InChIKey
PIRQARCLSYWJGX-UHFFFAOYSA-N
Compound name
5-[bis(3-carboxy-4-hydroxyphenyl)methylidene]-6-oxocyclohexa-1,3-diene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.06378 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.07106 190.3
[M+Na]+ 445.05300 195.0
[M-H]- 421.05650 194.0
[M+NH4]+ 440.09760 195.6
[M+K]+ 461.02694 192.2
[M+H-H2O]+ 405.06104 182.0
[M+HCOO]- 467.06198 202.5
[M+CH3COO]- 481.07763 219.1
[M+Na-2H]- 443.03845 185.6
[M]+ 422.06323 188.3
[M]- 422.06433 188.3
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

No patent data available for this compound.