CID 493808

Meso-2,3-bis(3,4-dihydroxybenzyl)succinic acid

Structural Information

Molecular Formula
C18H18O8
SMILES
C1=CC(=C(C=C1C[C@H]([C@H](CC2=CC(=C(C=C2)O)O)C(=O)O)C(=O)O)O)O
InChI
InChI=1S/C18H18O8/c19-13-3-1-9(7-15(13)21)5-11(17(23)24)12(18(25)26)6-10-2-4-14(20)16(22)8-10/h1-4,7-8,11-12,19-22H,5-6H2,(H,23,24)(H,25,26)/t11-,12+
InChIKey
HEWZPXBMFIXHJK-TXEJJXNPSA-N
Compound name
(2S,3R)-2,3-bis[(3,4-dihydroxyphenyl)methyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

362.10016 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.107436 179.4
[M+Na]+ 385.089378 183.2
[M-H]- 361.092884 178.3
[M+NH4]+ 380.133983 187.0
[M+K]+ 401.063318 180.7
[M+H-H2O]+ 345.097420 172.3
[M+HCOO]- 407.098361 191.0
[M+CH3COO]- 421.114011 205.4
[M+Na-2H]- 383.074826 175.4
[M]+ 362.09961142 178.1
[M]- 362.10070858 178.1
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

No patent data available for this compound.