CID 15957868

Methyl 2,4-bis[(3,4-dihydroxybenzoyl)amino]butanoate

Structural Information

Molecular Formula
C19H20N2O8
SMILES
COC(=O)C(CCNC(=O)C1=CC(=C(C=C1)O)O)NC(=O)C2=CC(=C(C=C2)O)O
InChI
InChI=1S/C19H20N2O8/c1-29-19(28)12(21-18(27)11-3-5-14(23)16(25)9-11)6-7-20-17(26)10-2-4-13(22)15(24)8-10/h2-5,8-9,12,22-25H,6-7H2,1H3,(H,20,26)(H,21,27)
InChIKey
QCJGSTSTIORNLQ-UHFFFAOYSA-N
Compound name
methyl 2,4-bis[(3,4-dihydroxybenzoyl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.12198 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12926 190.1
[M+Na]+ 427.11120 192.9
[M-H]- 403.11470 191.6
[M+NH4]+ 422.15580 196.8
[M+K]+ 443.08514 191.6
[M+H-H2O]+ 387.11924 181.5
[M+HCOO]- 449.12018 206.7
[M+CH3COO]- 463.13583 220.9
[M+Na-2H]- 425.09665 187.7
[M]+ 404.12143 190.3
[M]- 404.12253 190.3
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

No patent data available for this compound.