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]+ 259.201616 168.2
[M+Na]+ 281.183558 169.6
[M-H]- 257.187064 165.7
[M+NH4]+ 276.228163 183.0
[M+K]+ 297.157498 169.8
[M+H-H2O]+ 241.191600 161.9
[M+HCOO]- 303.192541 184.8
[M+CH3COO]- 317.208191 204.1
[M+Na-2H]- 279.169006 162.8
[M]+ 258.19379142 166.4
[M]- 258.19488858 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.