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

literature stripe

Patent stripe

patents stripe