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]+ 273.21728 172.8
[M+Na]+ 295.19922 173.8
[M-H]- 271.20272 170.0
[M+NH4]+ 290.24382 187.1
[M+K]+ 311.17316 173.7
[M+H-H2O]+ 255.20726 166.3
[M+HCOO]- 317.20820 189.0
[M+CH3COO]- 331.22385 207.0
[M+Na-2H]- 293.18467 166.9
[M]+ 272.20945 171.4
[M]- 272.21055 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