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]+ 371.09728 175.3
[M+Na]+ 393.07922 178.7
[M-H]- 369.08272 173.2
[M+NH4]+ 388.12382 183.8
[M+K]+ 409.05316 179.7
[M+H-H2O]+ 353.08726 168.8
[M+HCOO]- 415.08820 188.2
[M+CH3COO]- 429.10385 211.0
[M+Na-2H]- 391.06467 169.8
[M]+ 370.08945 179.3
[M]- 370.09055 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