CID 151134

Phenylalanylglutamate

Structural Information

Molecular Formula
C14H18N2O5
SMILES
C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N
InChI
InChI=1S/C14H18N2O5/c15-10(8-9-4-2-1-3-5-9)13(19)16-11(14(20)21)6-7-12(17)18/h1-5,10-11H,6-8,15H2,(H,16,19)(H,17,18)(H,20,21)/t10-,11-/m0/s1
InChIKey
JXWLMUIXUXLIJR-QWRGUYRKSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

2165
Patents

294.12158 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12886 168.2
[M+Na]+ 317.11080 169.9
[M-H]- 293.11430 167.6
[M+NH4]+ 312.15540 180.1
[M+K]+ 333.08474 168.7
[M+H-H2O]+ 277.11884 160.8
[M+HCOO]- 339.11978 186.1
[M+CH3COO]- 353.13543 203.1
[M+Na-2H]- 315.09625 166.3
[M]+ 294.12103 165.3
[M]- 294.12213 165.3
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