CID 90638

Nalpha-methyl-l-histidine

Structural Information

Molecular Formula
C7H11N3O2
SMILES
CN[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C7H11N3O2/c1-8-6(7(11)12)2-5-3-9-4-10-5/h3-4,6,8H,2H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
CYZKJBZEIFWZSR-LURJTMIESA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1288
References

5722
Patents

169.08513 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.09241 136.4
[M+Na]+ 192.07435 144.1
[M+NH4]+ 187.11895 141.9
[M+K]+ 208.04829 143.0
[M-H]- 168.07785 134.6
[M+Na-2H]- 190.05980 139.5
[M]+ 169.08458 136.3
[M]- 169.08568 136.3
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