CID 440744

5-hydroxy-n-formylkynurenine

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₅

SMILES

C1=CC(=C(C=C1O)C(=O)CC(C(=O)O)N)NC=O

InChI

InChI=1S/C11H12N2O5/c12-8(11(17)18)4-10(16)7-3-6(15)1-2-9(7)13-5-14/h1-3,5,8,15H,4,12H2,(H,13,14)(H,17,18)

InChIKey

LSTOUSIIVKMJBU-UHFFFAOYSA-N

Compound name

2-amino-4-(2-formamido-5-hydroxyphenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 10
Patents: 252.07462 Da
Monoisotopic Mass: -2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.08190	153.4
[M+Na]+	275.06384	158.7
[M-H]-	251.06734	154.0
[M+NH4]+	270.10844	167.7
[M+K]+	291.03778	157.0
[M+H-H2O]+	235.07188	146.7
[M+HCOO]-	297.07282	174.2
[M+CH3COO]-	311.08847	195.4
[M+Na-2H]-	273.04929	154.1
[M]+	252.07407	151.6
[M]-	252.07517	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe