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

6
Patents

362.10016 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.10744 179.4
[M+Na]+ 385.08938 183.2
[M-H]- 361.09288 178.3
[M+NH4]+ 380.13398 187.0
[M+K]+ 401.06332 180.7
[M+H-H2O]+ 345.09742 172.3
[M+HCOO]- 407.09836 191.0
[M+CH3COO]- 421.11401 205.4
[M+Na-2H]- 383.07483 175.4
[M]+ 362.09961 178.1
[M]- 362.10071 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.