CID 91880

Ethyl n-(2-isopropylcycloheptanecarbonyl)glycinate

Structural Information

Molecular Formula

C₁₅H₂₇NO₃

SMILES

CCOC(=O)CNC(=O)C1CCCCCC1C(C)C

InChI

InChI=1S/C15H27NO3/c1-4-19-14(17)10-16-15(18)13-9-7-5-6-8-12(13)11(2)3/h11-13H,4-10H2,1-3H3,(H,16,18)

InChIKey

FOLFMQFDEHZBRV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 269.1991 Da
Monoisotopic Mass: 3.7
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	160.7
[M+Na]+	292.188318	160.7
[M-H]-	268.191824	163.9
[M+NH4]+	287.232923	175.4
[M+K]+	308.162258	165.0
[M+H-H2O]+	252.196360	154.6
[M+HCOO]-	314.197301	177.5
[M+CH3COO]-	328.212951	202.8
[M+Na-2H]-	290.173766	159.1
[M]+	269.19855142	156.0
[M]-	269.19964858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe