CID 11241908

Uk-396,082

Structural Information

Molecular Formula
C12H21N3O2
SMILES
CCCN1C=C(N=C1)C[C@H](CCCN)C(=O)O
InChI
InChI=1S/C12H21N3O2/c1-2-6-15-8-11(14-9-15)7-10(12(16)17)4-3-5-13/h8-10H,2-7,13H2,1H3,(H,16,17)/t10-/m0/s1
InChIKey
OTDGPKRCQXSTPV-JTQLQIEISA-N
Compound name
(2S)-5-amino-2-[(1-propylimidazol-4-yl)methyl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

41
Patents

239.16338 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.17066 158.5
[M+Na]+ 262.15260 163.7
[M-H]- 238.15610 157.2
[M+NH4]+ 257.19720 173.9
[M+K]+ 278.12654 161.3
[M+H-H2O]+ 222.16064 150.5
[M+HCOO]- 284.16158 177.7
[M+CH3COO]- 298.17723 193.5
[M+Na-2H]- 260.13805 158.5
[M]+ 239.16283 158.8
[M]- 239.16393 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe