CID 22804202

Schembl15649757

Structural Information

Molecular Formula
C14H23N3O3
SMILES
CCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-12(14(19)20)8-11-9-15-10-16-11/h9-10,12H,2-8H2,1H3,(H,15,16)(H,17,18)(H,19,20)/t12-/m0/s1
InChIKey
GXEADBDXKQCWBQ-LBPRGKRZSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-(octanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

281.17395 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.18123 169.7
[M+Na]+ 304.16317 172.6
[M-H]- 280.16667 166.9
[M+NH4]+ 299.20777 182.4
[M+K]+ 320.13711 169.7
[M+H-H2O]+ 264.17121 161.3
[M+HCOO]- 326.17215 186.8
[M+CH3COO]- 340.18780 197.9
[M+Na-2H]- 302.14862 168.8
[M]+ 281.17340 169.4
[M]- 281.17450 169.4
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