CID 515713

(2s)-2-[[(2s)-2-amino-3-(1h-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

Molecular Formula
C15H18N4O4
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)[C@H](CC2=CN=CN2)N)O
InChI
InChI=1S/C15H18N4O4/c16-12(6-10-7-17-8-18-10)14(21)19-13(15(22)23)5-9-1-3-11(20)4-2-9/h1-4,7-8,12-13,20H,5-6,16H2,(H,17,18)(H,19,21)(H,22,23)/t12-,13-/m0/s1
InChIKey
HTOOKGDPMXSJSY-STQMWFEESA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1920
Patents

318.1328 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14008 172.0
[M+Na]+ 341.12202 174.6
[M-H]- 317.12552 171.7
[M+NH4]+ 336.16662 181.5
[M+K]+ 357.09596 171.4
[M+H-H2O]+ 301.13006 163.2
[M+HCOO]- 363.13100 188.4
[M+CH3COO]- 377.14665 204.0
[M+Na-2H]- 339.10747 170.8
[M]+ 318.13225 167.4
[M]- 318.13335 167.4
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

No patent data available for this compound.