CID 3011689

2,3-bis(3,4-dihydroxyphenyl)butanedioic acid

Structural Information

Molecular Formula
C16H14O8
SMILES
C1=CC(=C(C=C1C(C(C2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C16H14O8/c17-9-3-1-7(5-11(9)19)13(15(21)22)14(16(23)24)8-2-4-10(18)12(20)6-8/h1-6,13-14,17-20H,(H,21,22)(H,23,24)
InChIKey
UMAASMUXEBOCLH-UHFFFAOYSA-N
Compound name
2,3-bis(3,4-dihydroxyphenyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

42
References

0
Patents

334.06888 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.07616 170.5
[M+Na]+ 357.05810 175.2
[M-H]- 333.06160 169.8
[M+NH4]+ 352.10270 179.3
[M+K]+ 373.03204 173.0
[M+H-H2O]+ 317.06614 163.8
[M+HCOO]- 379.06708 182.8
[M+CH3COO]- 393.08273 199.5
[M+Na-2H]- 355.04355 167.5
[M]+ 334.06833 168.5
[M]- 334.06943 168.5
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.