CID 65493705

(3s)-3-[(2-amino-3-methylbutanamido)methyl]-5-methylhexanoic acid

Structural Information

Molecular Formula
C13H26N2O3
SMILES
CC(C)C[C@@H](CC(=O)O)CNC(=O)C(C(C)C)N
InChI
InChI=1S/C13H26N2O3/c1-8(2)5-10(6-11(16)17)7-15-13(18)12(14)9(3)4/h8-10,12H,5-7,14H2,1-4H3,(H,15,18)(H,16,17)/t10-,12?/m0/s1
InChIKey
TWQINIJWWJMYFQ-NUHJPDEHSA-N
Compound name
(3S)-3-[[(2-amino-3-methylbutanoyl)amino]methyl]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.19434 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.20162 168.2
[M+Na]+ 281.18356 169.6
[M-H]- 257.18706 165.7
[M+NH4]+ 276.22816 183.0
[M+K]+ 297.15750 169.8
[M+H-H2O]+ 241.19160 161.9
[M+HCOO]- 303.19254 184.8
[M+CH3COO]- 317.20819 204.1
[M+Na-2H]- 279.16901 162.8
[M]+ 258.19379 166.4
[M]- 258.19489 166.4
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.