CID 147523

Nooglutil

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₆

SMILES

C1=C(C=NC=C1O)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C11H12N2O6/c14-7-3-6(4-12-5-7)10(17)13-8(11(18)19)1-2-9(15)16/h3-5,8,14H,1-2H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1

InChIKey

XFZGYOJFPGPYCS-QMMMGPOBSA-N

Compound name

(2S)-2-[(5-hydroxypyridine-3-carbonyl)amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 15
References: 53
Patents: 268.06955 Da
Monoisotopic Mass: -0.7
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]+	269.07683	156.3
[M+Na]+	291.05877	160.8
[M-H]-	267.06227	154.4
[M+NH4]+	286.10337	168.2
[M+K]+	307.03271	159.5
[M+H-H2O]+	251.06681	149.1
[M+HCOO]-	313.06775	173.3
[M+CH3COO]-	327.08340	192.3
[M+Na-2H]-	289.04422	157.0
[M]+	268.06900	155.3
[M]-	268.07010	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe