CID 3080547

Nbeta-alanyl-1-methyl-histidine

Structural Information

Molecular Formula
C10H16N4O3
SMILES
CN1C=C(N=C1)C[C@@H](C(=O)OC(=O)CCN)N
InChI
InChI=1S/C10H16N4O3/c1-14-5-7(13-6-14)4-8(12)10(16)17-9(15)2-3-11/h5-6,8H,2-4,11-12H2,1H3/t8-/m0/s1
InChIKey
QAWKDPXGVJMDHM-QMMMGPOBSA-N
Compound name
3-aminopropanoyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

14
Patents

240.12224 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.129516 154.9
[M+Na]+ 263.111458 160.5
[M-H]- 239.114964 155.1
[M+NH4]+ 258.156063 170.3
[M+K]+ 279.085398 159.7
[M+H-H2O]+ 223.119500 146.7
[M+HCOO]- 285.120441 176.2
[M+CH3COO]- 299.136091 195.4
[M+Na-2H]- 261.096906 154.8
[M]+ 240.12169142 154.5
[M]- 240.12278858 154.5
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