CID 361842

2-(4-(2,2-dicarboxyethyl)-2,5-dimethoxybenzyl)malonic acid

Structural Information

Molecular Formula
C16H18O10
SMILES
COC1=CC(=C(C=C1CC(C(=O)O)C(=O)O)OC)CC(C(=O)O)C(=O)O
InChI
InChI=1S/C16H18O10/c1-25-11-5-8(4-10(15(21)22)16(23)24)12(26-2)6-7(11)3-9(13(17)18)14(19)20/h5-6,9-10H,3-4H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKey
GJQVTLPKRZNQOY-UHFFFAOYSA-N
Compound name
2-[[4-(2,2-dicarboxyethyl)-2,5-dimethoxyphenyl]methyl]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

370.09 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.097276 175.3
[M+Na]+ 393.079218 178.7
[M-H]- 369.082724 173.2
[M+NH4]+ 388.123823 183.8
[M+K]+ 409.053158 179.7
[M+H-H2O]+ 353.087260 168.8
[M+HCOO]- 415.088201 188.2
[M+CH3COO]- 429.103851 211.0
[M+Na-2H]- 391.064666 169.8
[M]+ 370.08945142 179.3
[M]- 370.09054858 179.3
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

patents stripe