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

literature stripe

Patent stripe

patents stripe