CID 443380

Candoxatrilat

Structural Information

Molecular Formula

SMILES

COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)O

InChI

InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14?,15-,16?/m0/s1

InChIKey

ACZWIDANLCXHBM-PCKAHOCUSA-N

Compound name

4-[[1-[(2S)-2-carboxy-3-(2-methoxyethoxy)propyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

3
Annotation Hits: 53
References: 1587
Patents: 399.2257 Da
Monoisotopic Mass: 1.3
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]+	400.23298	195.4
[M+Na]+	422.21492	193.2
[M-H]-	398.21842	196.5
[M+NH4]+	417.25952	206.9
[M+K]+	438.18886	192.6
[M+H-H2O]+	382.22296	189.1
[M+HCOO]-	444.22390	207.1
[M+CH3COO]-	458.23955	218.0
[M+Na-2H]-	420.20037	189.9
[M]+	399.22515	192.0
[M]-	399.22625	192.0

Literature stripe

Patent stripe