CID 366520

Nsc635129

Structural Information

Molecular Formula

C₁₅H₂₃NO₃

SMILES

COC(=O)CCC(=O)NC1C2CC3CC(C2)CC1C3

InChI

InChI=1S/C15H23NO3/c1-19-14(18)3-2-13(17)16-15-11-5-9-4-10(7-11)8-12(15)6-9/h9-12,15H,2-8H2,1H3,(H,16,17)

InChIKey

QHDRJRSNUXDCSU-UHFFFAOYSA-N

Compound name

methyl 4-(2-adamantylamino)-4-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 265.1678 Da
Monoisotopic Mass: 1.7
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]+	266.175076	161.8
[M+Na]+	288.157018	161.3
[M-H]-	264.160524	156.2
[M+NH4]+	283.201623	182.8
[M+K]+	304.130958	159.6
[M+H-H2O]+	248.165060	156.1
[M+HCOO]-	310.166001	167.8
[M+CH3COO]-	324.181651	207.9
[M+Na-2H]-	286.142466	168.9
[M]+	265.16725142	163.0
[M]-	265.16834858	163.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.