CID 6993105

His-his

Structural Information

Molecular Formula
C12H16N6O3
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N
InChI
InChI=1S/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-,10-/m0/s1
InChIKey
SGCGMORCWLEJNZ-UWVGGRQHSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

59
Patents

292.1284 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13568 162.9
[M+Na]+ 315.11762 166.7
[M-H]- 291.12112 161.3
[M+NH4]+ 310.16222 172.6
[M+K]+ 331.09156 163.8
[M+H-H2O]+ 275.12566 153.1
[M+HCOO]- 337.12660 179.8
[M+CH3COO]- 351.14225 197.2
[M+Na-2H]- 313.10307 162.8
[M]+ 292.12785 158.8
[M]- 292.12895 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