CID 471989

(2r,3r)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]butanedioic acid

Structural Information

Molecular Formula
C18H14O14
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)C(=O)O
InChI
InChI=1S/C18H14O14/c19-7-1-5(2-8(20)11(7)23)17(29)31-13(15(25)26)14(16(27)28)32-18(30)6-3-9(21)12(24)10(22)4-6/h1-4,13-14,19-24H,(H,25,26)(H,27,28)/t13-,14-/m1/s1
InChIKey
ISFQIUFDHRENTK-ZIAGYGMSSA-N
Compound name
(2R,3R)-2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

454.03836 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.04564 187.0
[M+Na]+ 477.02758 189.3
[M-H]- 453.03108 183.8
[M+NH4]+ 472.07218 188.8
[M+K]+ 493.00152 192.1
[M+H-H2O]+ 437.03562 179.2
[M+HCOO]- 499.03656 194.8
[M+CH3COO]- 513.05221 220.7
[M+Na-2H]- 475.01303 180.4
[M]+ 454.03781 188.8
[M]- 454.03891 188.8
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.