CID 493807

Butanedioic acid, bis[(3,4-dihydroxyphenyl)methylene]-

Structural Information

Molecular Formula
C18H14O8
SMILES
C1=CC(=C(C=C1C=C(C(=CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C18H14O8/c19-13-3-1-9(7-15(13)21)5-11(17(23)24)12(18(25)26)6-10-2-4-14(20)16(22)8-10/h1-8,19-22H,(H,23,24)(H,25,26)
InChIKey
GCLKVDNBAFNKAL-UHFFFAOYSA-N
Compound name
2,3-bis[(3,4-dihydroxyphenyl)methylidene]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

358.06888 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.07616 177.7
[M+Na]+ 381.05810 182.2
[M-H]- 357.06160 176.7
[M+NH4]+ 376.10270 185.5
[M+K]+ 397.03204 178.5
[M+H-H2O]+ 341.06614 170.8
[M+HCOO]- 403.06708 189.7
[M+CH3COO]- 417.08273 202.8
[M+Na-2H]- 379.04355 173.7
[M]+ 358.06833 174.8
[M]- 358.06943 174.8
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

patents stripe