CID 167734614

(4r)-4-{[(tert-butoxy)carbonyl]amino}-5-methyl-2-methylidenehexanoic acid

Structural Information

Molecular Formula
C13H23NO4
SMILES
CC(C)[C@@H](CC(=C)C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H23NO4/c1-8(2)10(7-9(3)11(15)16)14-12(17)18-13(4,5)6/h8,10H,3,7H2,1-2,4-6H3,(H,14,17)(H,15,16)/t10-/m1/s1
InChIKey
VCUCTKFAOUPOPT-SNVBAGLBSA-N
Compound name
(4R)-5-methyl-2-methylidene-4-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.16272 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.169996 162.0
[M+Na]+ 280.151938 165.4
[M-H]- 256.155444 160.4
[M+NH4]+ 275.196543 177.8
[M+K]+ 296.125878 165.6
[M+H-H2O]+ 240.159980 157.0
[M+HCOO]- 302.160921 178.2
[M+CH3COO]- 316.176571 198.6
[M+Na-2H]- 278.137386 160.1
[M]+ 257.16217142 163.0
[M]- 257.16326858 163.0
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.