CID 167738783

(3r,4s)-3-{[(tert-butoxy)carbonyl](methyl)amino}-4-methylhexanoic acid

Structural Information

Molecular Formula
C13H25NO4
SMILES
CC[C@H](C)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
InChI
InChI=1S/C13H25NO4/c1-7-9(2)10(8-11(15)16)14(6)12(17)18-13(3,4)5/h9-10H,7-8H2,1-6H3,(H,15,16)/t9-,10+/m0/s1
InChIKey
IEJSDHOJOSUEEK-VHSXEESVSA-N
Compound name
(3R,4S)-4-methyl-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.17834 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.185616 162.9
[M+Na]+ 282.167558 166.5
[M-H]- 258.171064 162.8
[M+NH4]+ 277.212163 179.5
[M+K]+ 298.141498 168.2
[M+H-H2O]+ 242.175600 157.7
[M+HCOO]- 304.176541 180.5
[M+CH3COO]- 318.192191 202.0
[M+Na-2H]- 280.153006 161.6
[M]+ 259.17779142 166.6
[M]- 259.17888858 166.6
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.