CID 96814

Ala-phe

Structural Information

Molecular Formula
C12H16N2O3
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)N
InChI
InChI=1S/C12H16N2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10H,7,13H2,1H3,(H,14,15)(H,16,17)/t8-,10-/m0/s1
InChIKey
OMNVYXHOSHNURL-WPRPVWTQSA-N
Compound name
(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

24
References

45746
Patents

236.11609 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.12337 154.9
[M+Na]+ 259.10531 162.0
[M+NH4]+ 254.14991 160.2
[M+K]+ 275.07925 159.3
[M-H]- 235.10881 155.0
[M+Na-2H]- 257.09076 158.0
[M]+ 236.11554 155.3
[M]- 236.11664 155.3
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

patents stripe