CID 21116766

Db-326405

Structural Information

Molecular Formula

C₁₅H₂₇NO₃

SMILES

CCOC(=O)CNC(=O)C1(CCCCCC1)C(C)C

InChI

InChI=1S/C15H27NO3/c1-4-19-13(17)11-16-14(18)15(12(2)3)9-7-5-6-8-10-15/h12H,4-11H2,1-3H3,(H,16,18)

InChIKey

MUAYLFNSIRHNHP-UHFFFAOYSA-N

Compound name

ethyl 2-[(1-propan-2-ylcycloheptanecarbonyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 269.1991 Da
Monoisotopic Mass: 3.6
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]+	270.206376	161.1
[M+Na]+	292.188318	161.2
[M-H]-	268.191824	164.2
[M+NH4]+	287.232923	177.4
[M+K]+	308.162258	165.1
[M+H-H2O]+	252.196360	155.6
[M+HCOO]-	314.197301	177.9
[M+CH3COO]-	328.212951	201.2
[M+Na-2H]-	290.173766	161.2
[M]+	269.19855142	156.3
[M]-	269.19964858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe