CID 363942

Ata fraction 8, ammonium salt

Structural Information

Molecular Formula
C22H16O9
SMILES
C1=CC(=C(C=C1C(C2=CC(=C(C=C2)O)C(=O)O)C3=CC(=C(C=C3)O)C(=O)O)C(=O)O)O
InChI
InChI=1S/C22H16O9/c23-16-4-1-10(7-13(16)20(26)27)19(11-2-5-17(24)14(8-11)21(28)29)12-3-6-18(25)15(9-12)22(30)31/h1-9,19,23-25H,(H,26,27)(H,28,29)(H,30,31)
InChIKey
WDHMZEQRWAWXPD-UHFFFAOYSA-N
Compound name
5-[bis(3-carboxy-4-hydroxyphenyl)methyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

424.07944 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08672 192.2
[M+Na]+ 447.06866 196.6
[M-H]- 423.07216 194.9
[M+NH4]+ 442.11326 196.9
[M+K]+ 463.04260 194.3
[M+H-H2O]+ 407.07670 183.7
[M+HCOO]- 469.07764 203.9
[M+CH3COO]- 483.09329 218.7
[M+Na-2H]- 445.05411 187.8
[M]+ 424.07889 191.2
[M]- 424.07999 191.2
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

patents stripe