CID 46936613

2-(3-carboxyamido-3-(trimethylammonio)propyl)histidine

Structural Information

Molecular Formula
C13H24N5O3
SMILES
C[N+](C)(C)[C@@H](CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)N
InChI
InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17-11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)/p+1/t9-,10-/m0/s1
InChIKey
FOOBQHKMWYGHCE-UWVGGRQHSA-O
Compound name
[(2S)-1-amino-4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-1-oxobutan-2-yl]-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

98
References

0
Patents

298.18793 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.19521 166.1
[M+Na]+ 321.17715 168.8
[M-H]- 297.18065 165.1
[M+NH4]+ 316.22175 177.9
[M+K]+ 337.15109 162.0
[M+H-H2O]+ 281.18519 161.1
[M+HCOO]- 343.18613 183.0
[M+CH3COO]- 357.20178 202.0
[M+Na-2H]- 319.16260 167.9
[M]+ 298.18738 161.3
[M]- 298.18848 161.3
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

No patent data available for this compound.