CID 5487778

M-fphe-ala-ala

Structural Information

Molecular Formula
C15H20FN3O4
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC1=CC(=CC=C1)F)N
InChI
InChI=1S/C15H20FN3O4/c1-8(13(20)19-9(2)15(22)23)18-14(21)12(17)7-10-4-3-5-11(16)6-10/h3-6,8-9,12H,7,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)/t8-,9-,12-/m0/s1
InChIKey
DYJPZEILSXWEAK-AUTRQRHGSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(3-fluorophenyl)propanoyl]amino]propanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

325.1438 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.15108 176.5
[M+Na]+ 348.13302 178.3
[M-H]- 324.13652 176.2
[M+NH4]+ 343.17762 187.8
[M+K]+ 364.10696 177.5
[M+H-H2O]+ 308.14106 167.9
[M+HCOO]- 370.14200 194.3
[M+CH3COO]- 384.15765 215.8
[M+Na-2H]- 346.11847 172.3
[M]+ 325.14325 172.2
[M]- 325.14435 172.2
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.