CID 86625424

(3s)-3-{[(tert-butoxy)carbonyl]amino}octanoic acid

Structural Information

Molecular Formula
C13H25NO4
SMILES
CCCCC[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-5-6-7-8-10(9-11(15)16)14-12(17)18-13(2,3)4/h10H,5-9H2,1-4H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
LCMKZSKQXGASTD-JTQLQIEISA-N
Compound name
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

259.17834 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18562 164.9
[M+Na]+ 282.16756 168.3
[M-H]- 258.17106 163.0
[M+NH4]+ 277.21216 180.8
[M+K]+ 298.14150 168.1
[M+H-H2O]+ 242.17560 159.4
[M+HCOO]- 304.17654 182.8
[M+CH3COO]- 318.19219 197.6
[M+Na-2H]- 280.15301 165.2
[M]+ 259.17779 167.8
[M]- 259.17889 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.