CID 10932172

N-heptanoylglycine

Structural Information

Molecular Formula

C₉H₁₇NO₃

SMILES

CCCCCCC(=O)NCC(=O)O

InChI

InChI=1S/C9H17NO3/c1-2-3-4-5-6-8(11)10-7-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

InChIKey

RNFCYFVPNIXAHP-UHFFFAOYSA-N

Compound name

2-(heptanoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 162
Patents: 187.12085 Da
Monoisotopic Mass: 1.6
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]+	188.12813	144.4
[M+Na]+	210.11007	149.2
[M-H]-	186.11357	142.8
[M+NH4]+	205.15467	163.0
[M+K]+	226.08401	148.3
[M+H-H2O]+	170.11811	138.9
[M+HCOO]-	232.11905	165.8
[M+CH3COO]-	246.13470	183.6
[M+Na-2H]-	208.09552	147.0
[M]+	187.12030	145.6
[M]-	187.12140	145.6

Literature stripe

literature stripe

Patent stripe

patents stripe