CID 15957852

2,3-bis[(3,4-dihydroxybenzoyl)amino]propanoic acid

Structural Information

Molecular Formula
C17H16N2O8
SMILES
C1=CC(=C(C=C1C(=O)NCC(C(=O)O)NC(=O)C2=CC(=C(C=C2)O)O)O)O
InChI
InChI=1S/C17H16N2O8/c20-11-3-1-8(5-13(11)22)15(24)18-7-10(17(26)27)19-16(25)9-2-4-12(21)14(23)6-9/h1-6,10,20-23H,7H2,(H,18,24)(H,19,25)(H,26,27)
InChIKey
TVGGDEUDQBLEDI-UHFFFAOYSA-N
Compound name
2,3-bis[(3,4-dihydroxybenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

376.09067 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.09795 181.3
[M+Na]+ 399.07989 184.4
[M-H]- 375.08339 181.7
[M+NH4]+ 394.12449 188.3
[M+K]+ 415.05383 182.8
[M+H-H2O]+ 359.08793 173.2
[M+HCOO]- 421.08887 197.0
[M+CH3COO]- 435.10452 214.0
[M+Na-2H]- 397.06534 179.3
[M]+ 376.09012 179.0
[M]- 376.09122 179.0
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.