CID 91758011

Rac-(1r,2s)-2-{[(tert-butoxy)carbonyl]amino}cyclooctane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₂₅NO₄

SMILES

CC(C)(C)OC(=O)N[C@@H]1CCCCCC[C@@H]1C(=O)O

InChI

InChI=1S/C14H25NO4/c1-14(2,3)19-13(18)15-11-9-7-5-4-6-8-10(11)12(16)17/h10-11H,4-9H2,1-3H3,(H,15,18)(H,16,17)/t10-,11+/m0/s1

InChIKey

XCJDZYKLPCSUNZ-WDEREUQCSA-N

Compound name

cis-(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.17834 Da
Monoisotopic Mass: 3.5
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]+	272.185616	159.9
[M+Na]+	294.167558	162.9
[M-H]-	270.171064	160.8
[M+NH4]+	289.212163	167.0
[M+K]+	310.141498	163.6
[M+H-H2O]+	254.175600	156.5
[M+HCOO]-	316.176541	167.0
[M+CH3COO]-	330.192191	228.3
[M+Na-2H]-	292.153006	158.3
[M]+	271.17779142	158.3
[M]-	271.17888858	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.