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]+ 258.17000 162.0
[M+Na]+ 280.15194 165.4
[M-H]- 256.15544 160.4
[M+NH4]+ 275.19654 177.8
[M+K]+ 296.12588 165.6
[M+H-H2O]+ 240.15998 157.0
[M+HCOO]- 302.16092 178.2
[M+CH3COO]- 316.17657 198.6
[M+Na-2H]- 278.13739 160.1
[M]+ 257.16217 163.0
[M]- 257.16327 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.