CID 65494533

1909287-89-3

Structural Information

Molecular Formula
C14H28N2O3
SMILES
CC(C)C[C@@H](CC(=O)O)CNC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C14H28N2O3/c1-9(2)5-11(7-13(17)18)8-16-14(19)12(15)6-10(3)4/h9-12H,5-8,15H2,1-4H3,(H,16,19)(H,17,18)/t11-,12-/m0/s1
InChIKey
IRPWSULRVJZDIJ-RYUDHWBXSA-N
Compound name
(3S)-3-[[[(2S)-2-amino-4-methylpentanoyl]amino]methyl]-5-methylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

272.21 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.217276 172.8
[M+Na]+ 295.199218 173.8
[M-H]- 271.202724 170.0
[M+NH4]+ 290.243823 187.1
[M+K]+ 311.173158 173.7
[M+H-H2O]+ 255.207260 166.3
[M+HCOO]- 317.208201 189.0
[M+CH3COO]- 331.223851 207.0
[M+Na-2H]- 293.184666 166.9
[M]+ 272.20945142 171.4
[M]- 272.21054858 171.4
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

patents stripe