CID 59729474

649748-09-4

Structural Information

Molecular Formula
C13H25NO4
SMILES
CC(C)C[C@@H](CC(=O)O)CNC(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-9(2)6-10(7-11(15)16)8-14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)/t10-/m0/s1
InChIKey
PYBXMFXUNZVYRB-JTQLQIEISA-N
Compound name
(3S)-5-methyl-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

259.17834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.18562 164.4
[M+Na]+ 282.16756 167.7
[M-H]- 258.17106 162.7
[M+NH4]+ 277.21216 180.3
[M+K]+ 298.14150 168.0
[M+H-H2O]+ 242.17560 159.2
[M+HCOO]- 304.17654 181.4
[M+CH3COO]- 318.19219 198.6
[M+Na-2H]- 280.15301 163.6
[M]+ 259.17779 166.7
[M]- 259.17889 166.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe