CID 65911325

776330-72-4

Structural Information

Molecular Formula

C₁₅H₂₇NO₄

SMILES

CC(C)(C)OC(=O)NC(CC(=O)O)C1CCCCCC1

InChI

InChI=1S/C15H27NO4/c1-15(2,3)20-14(19)16-12(10-13(17)18)11-8-6-4-5-7-9-11/h11-12H,4-10H2,1-3H3,(H,16,19)(H,17,18)

InChIKey

PKTCOTNRFSPARU-UHFFFAOYSA-N

Compound name

3-cycloheptyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	286.201276	163.0
[M+Na]+	308.183218	162.1
[M-H]-	284.186724	164.8
[M+NH4]+	303.227823	176.2
[M+K]+	324.157158	166.9
[M+H-H2O]+	268.191260	157.4
[M+HCOO]-	330.192201	177.2
[M+CH3COO]-	344.207851	201.0
[M+Na-2H]-	306.168666	162.6
[M]+	285.19345142	157.0
[M]-	285.19454858	157.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe