CID 471995

(2r,3r)-2,3-bis[(2,3-dihydroxybenzoyl)oxy]butanedioic acid

Structural Information

Molecular Formula
C18H14O12
SMILES
C1=CC(=C(C(=C1)O)O)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=C(C(=CC=C2)O)O)C(=O)O
InChI
InChI=1S/C18H14O12/c19-9-5-1-3-7(11(9)21)17(27)29-13(15(23)24)14(16(25)26)30-18(28)8-4-2-6-10(20)12(8)22/h1-6,13-14,19-22H,(H,23,24)(H,25,26)/t13-,14-/m1/s1
InChIKey
UPJSXAKGVMGIMQ-ZIAGYGMSSA-N
Compound name
(2R,3R)-2,3-bis[(2,3-dihydroxybenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.04852 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.05580 183.4
[M+Na]+ 445.03774 185.9
[M-H]- 421.04124 182.3
[M+NH4]+ 440.08234 187.7
[M+K]+ 461.01168 187.4
[M+H-H2O]+ 405.04578 175.6
[M+HCOO]- 467.04672 194.1
[M+CH3COO]- 481.06237 215.2
[M+Na-2H]- 443.02319 178.4
[M]+ 422.04797 185.0
[M]- 422.04907 185.0
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.