CID 101180

16874-75-2

Structural Information

Molecular Formula
C9H14N4O3
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C9H14N4O3/c1-5(9(15)16)13-8(14)7(10)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
InChIKey
FRJIAZKQGSCKPQ-FSPLSTOPSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

3148
Patents

226.1066 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.113876 151.1
[M+Na]+ 249.095818 154.9
[M-H]- 225.099324 148.9
[M+NH4]+ 244.140423 165.3
[M+K]+ 265.069758 153.6
[M+H-H2O]+ 209.103860 143.2
[M+HCOO]- 271.104801 169.3
[M+CH3COO]- 285.120451 188.7
[M+Na-2H]- 247.081266 151.0
[M]+ 226.10605142 146.6
[M]- 226.10714858 146.6
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