CID 71735843

1453071-47-0

Structural Information

Molecular Formula

C₁₅H₂₇NO₄

SMILES

C1CC1CCCCCCCCC(=O)N(CCC(=O)O)O

InChI

InChI=1S/C15H27NO4/c17-14(16(20)12-11-15(18)19)8-6-4-2-1-3-5-7-13-9-10-13/h13,20H,1-12H2,(H,18,19)

InChIKey

NEHSERYKENINRH-UHFFFAOYSA-N

Compound name

3-[9-cyclopropylnonanoyl(hydroxy)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 28
Patents: 285.194 Da
Monoisotopic Mass: 3.4
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]+	286.20128	168.0
[M+Na]+	308.18322	172.1
[M-H]-	284.18672	169.8
[M+NH4]+	303.22782	177.9
[M+K]+	324.15716	168.8
[M+H-H2O]+	268.19126	161.0
[M+HCOO]-	330.19220	187.3
[M+CH3COO]-	344.20785	205.3
[M+Na-2H]-	306.16867	167.5
[M]+	285.19345	173.7
[M]-	285.19455	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe