CID 9966159

F-h zwitterion

Structural Information

Molecular Formula
C15H18N4O3
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N
InChI
InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
InChIKey
OHUXOEXBXPZKPT-STQMWFEESA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

1609
Patents

302.13788 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.14516 169.4
[M+Na]+ 325.12710 171.7
[M-H]- 301.13060 170.0
[M+NH4]+ 320.17170 180.1
[M+K]+ 341.10104 168.5
[M+H-H2O]+ 285.13514 160.1
[M+HCOO]- 347.13608 187.1
[M+CH3COO]- 361.15173 202.6
[M+Na-2H]- 323.11255 169.2
[M]+ 302.13733 164.8
[M]- 302.13843 164.8
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