CID 471990

(2r,3r)-2,3-bis[(3,4-dihydroxybenzoyl)oxy]butanedioic acid

Structural Information

Molecular Formula
C18H14O12
SMILES
C1=CC(=C(C=C1C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=C(C=C2)O)O)C(=O)O)O)O
InChI
InChI=1S/C18H14O12/c19-9-3-1-7(5-11(9)21)17(27)29-13(15(23)24)14(16(25)26)30-18(28)8-2-4-10(20)12(22)6-8/h1-6,13-14,19-22H,(H,23,24)(H,25,26)/t13-,14-/m1/s1
InChIKey
LXHXLVFPIYKREW-ZIAGYGMSSA-N
Compound name
(2R,3R)-2,3-bis[(3,4-dihydroxybenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

422.04852 Da
Monoisotopic Mass

1.2
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

patents stripe