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]+ 260.185616 164.9
[M+Na]+ 282.167558 168.3
[M-H]- 258.171064 163.0
[M+NH4]+ 277.212163 180.8
[M+K]+ 298.141498 168.1
[M+H-H2O]+ 242.175600 159.4
[M+HCOO]- 304.176541 182.8
[M+CH3COO]- 318.192191 197.6
[M+Na-2H]- 280.153006 165.2
[M]+ 259.17779142 167.8
[M]- 259.17888858 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

patents stripe