CID 11779156

Phe-gln

Structural Information

Molecular Formula
C14H19N3O4
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)N
InChI
InChI=1S/C14H19N3O4/c15-10(8-9-4-2-1-3-5-9)13(19)17-11(14(20)21)6-7-12(16)18/h1-5,10-11H,6-8,15H2,(H2,16,18)(H,17,19)(H,20,21)/t10-,11-/m0/s1
InChIKey
KLAONOISLHWJEE-QWRGUYRKSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1218
Patents

293.13754 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.14482 169.3
[M+Na]+ 316.12676 170.8
[M-H]- 292.13026 169.6
[M+NH4]+ 311.17136 181.5
[M+K]+ 332.10070 169.6
[M+H-H2O]+ 276.13480 161.4
[M+HCOO]- 338.13574 188.9
[M+CH3COO]- 352.15139 208.0
[M+Na-2H]- 314.11221 167.1
[M]+ 293.13699 165.1
[M]- 293.13809 165.1
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