CID 15957853

(dl)-alanine, n-(3,4,5-trihydroxybenzoyl)-3-[(2,3,4-trihydroxybenzoyl)amino]-

Structural Information

Molecular Formula
C17H16N2O10
SMILES
C1=CC(=C(C(=C1C(=O)NCC(C(=O)O)NC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O
InChI
InChI=1S/C17H16N2O10/c20-9-2-1-7(12(23)14(9)25)16(27)18-5-8(17(28)29)19-15(26)6-3-10(21)13(24)11(22)4-6/h1-4,8,20-25H,5H2,(H,18,27)(H,19,26)(H,28,29)
InChIKey
IMVISWRTYOMANL-UHFFFAOYSA-N
Compound name
3-[(2,3,4-trihydroxybenzoyl)amino]-2-[(3,4,5-trihydroxybenzoyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.0805 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08778 186.2
[M+Na]+ 431.06972 189.3
[M-H]- 407.07322 184.5
[M+NH4]+ 426.11432 190.7
[M+K]+ 447.04366 188.7
[M+H-H2O]+ 391.07776 178.2
[M+HCOO]- 453.07870 199.0
[M+CH3COO]- 467.09435 219.1
[M+Na-2H]- 429.05517 182.3
[M]+ 408.07995 184.0
[M]- 408.08105 184.0
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.