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

6605
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 155.2
[M+Na]+ 259.10531 158.5
[M-H]- 235.10881 156.4
[M+NH4]+ 254.14991 170.6
[M+K]+ 275.07925 157.1
[M+H-H2O]+ 219.11335 148.2
[M+HCOO]- 281.11429 175.7
[M+CH3COO]- 295.12994 194.6
[M+Na-2H]- 257.09076 155.7
[M]+ 236.11554 151.9
[M]- 236.11664 151.9
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