CID 471992

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

Structural Information

Molecular Formula
C20H18O12
SMILES
C1=CC(=C(C=C1CC(=O)O[C@H]([C@H](C(=O)O)OC(=O)CC2=CC(=C(C=C2)O)O)C(=O)O)O)O
InChI
InChI=1S/C20H18O12/c21-11-3-1-9(5-13(11)23)7-15(25)31-17(19(27)28)18(20(29)30)32-16(26)8-10-2-4-12(22)14(24)6-10/h1-6,17-18,21-24H,7-8H2,(H,27,28)(H,29,30)/t17-,18-/m1/s1
InChIKey
HLHYYKPOHCCJGX-QZTJIDSGSA-N
Compound name
(2R,3R)-2,3-bis[[2-(3,4-dihydroxyphenyl)acetyl]oxy]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

450.07983 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08711 192.2
[M+Na]+ 473.06905 193.8
[M-H]- 449.07255 190.7
[M+NH4]+ 468.11365 195.3
[M+K]+ 489.04299 195.0
[M+H-H2O]+ 433.07709 184.1
[M+HCOO]- 495.07803 202.2
[M+CH3COO]- 509.09368 220.8
[M+Na-2H]- 471.05450 186.3
[M]+ 450.07928 194.4
[M]- 450.08038 194.4
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.