CID 5280717

2-[3-carboxy-3-(methylammonio)propyl]-l-histidine

Structural Information

Molecular Formula
C11H18N4O4
SMILES
CNC(CCC1=NC=C(N1)C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C11H18N4O4/c1-13-8(11(18)19)2-3-9-14-5-6(15-9)4-7(12)10(16)17/h5,7-8,13H,2-4,12H2,1H3,(H,14,15)(H,16,17)(H,18,19)/t7-,8?/m0/s1
InChIKey
YBMOTEQVMANKGX-JAMMHHFISA-N
Compound name
4-[5-[(2S)-2-amino-2-carboxyethyl]-1H-imidazol-2-yl]-2-(methylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

270.1328 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.14008 162.0
[M+Na]+ 293.12202 165.2
[M-H]- 269.12552 158.4
[M+NH4]+ 288.16662 173.9
[M+K]+ 309.09596 163.3
[M+H-H2O]+ 253.13006 154.1
[M+HCOO]- 315.13100 178.2
[M+CH3COO]- 329.14665 196.8
[M+Na-2H]- 291.10747 159.9
[M]+ 270.13225 158.3
[M]- 270.13335 158.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe