CID 443628

5-deoxy-5-amino-3-dehydroquinic acid

Structural Information

Molecular Formula

C₇H₁₁NO₅

SMILES

C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)N

InChI

InChI=1S/C7H11NO5/c8-3-1-7(13,6(11)12)2-4(9)5(3)10/h3,5,10,13H,1-2,8H2,(H,11,12)/t3-,5+,7-/m1/s1

InChIKey

WEKGHNWYEFXAQP-SYTVJDICSA-N

Compound name

(1R,3R,4S)-3-amino-1,4-dihydroxy-5-oxocyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 18
Patents: 189.06372 Da
Monoisotopic Mass: -4.9
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]+	190.070996	136.8
[M+Na]+	212.052938	143.5
[M-H]-	188.056444	136.1
[M+NH4]+	207.097543	155.8
[M+K]+	228.026878	142.0
[M+H-H2O]+	172.060980	133.1
[M+HCOO]-	234.061921	153.8
[M+CH3COO]-	248.077571	176.5
[M+Na-2H]-	210.038386	139.1
[M]+	189.06317142	131.1
[M]-	189.06426858	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe