CID 444167

4-hydroxy-3-nitrophenylacetyl-epsilon-aminocaproic acid

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₆

SMILES

C1=CC(=C(C=C1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O

InChI

InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)

InChIKey

XAYGJFACOIKJCT-UHFFFAOYSA-N

Compound name

6-[[2-(4-hydroxy-3-nitrophenyl)acetyl]amino]hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 310.1165 Da
Monoisotopic Mass: 1.7
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]+	311.123776	168.6
[M+Na]+	333.105718	172.1
[M-H]-	309.109224	169.0
[M+NH4]+	328.150323	180.4
[M+K]+	349.079658	165.6
[M+H-H2O]+	293.113760	166.0
[M+HCOO]-	355.114701	189.8
[M+CH3COO]-	369.130351	196.9
[M+Na-2H]-	331.091166	171.3
[M]+	310.11595142	168.1
[M]-	310.11704858	168.1

Literature stripe

literature stripe

Patent stripe

patents stripe