CID 448326

3-[(4-hydroxybenzoyl)amino]azepan-4-yl 4-hydroxybenzoate

Structural Information

Molecular Formula

SMILES

C1C[C@H]([C@@H](CNC1)NC(=O)C2=CC=C(C=C2)O)OC(=O)C3=CC=C(C=C3)O

InChI

InChI=1S/C20H22N2O5/c23-15-7-3-13(4-8-15)19(25)22-17-12-21-11-1-2-18(17)27-20(26)14-5-9-16(24)10-6-14/h3-10,17-18,21,23-24H,1-2,11-12H2,(H,22,25)/t17-,18-/m1/s1

InChIKey

FZJQHARRQUNVGZ-QZTJIDSGSA-N

Compound name

[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl] 4-hydroxybenzoate

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 3
Patents: 370.15286 Da
Monoisotopic Mass: 2.2
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]+	371.16014	186.1
[M+Na]+	393.14208	187.1
[M-H]-	369.14558	190.9
[M+NH4]+	388.18668	193.1
[M+K]+	409.11602	188.8
[M+H-H2O]+	353.15012	177.3
[M+HCOO]-	415.15106	199.7
[M+CH3COO]-	429.16671	211.1
[M+Na-2H]-	391.12753	185.3
[M]+	370.15231	177.6
[M]-	370.15341	177.6

Literature stripe

Patent stripe