CID 28939663

4-phenylbutyrylglutamine

Structural Information

Molecular Formula
C15H20N2O4
SMILES
C1=CC=C(C=C1)CCCC(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C15H20N2O4/c16-13(18)10-9-12(15(20)21)17-14(19)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H2,16,18)(H,17,19)(H,20,21)/t12-/m0/s1
InChIKey
XKQKXKRCMAJADR-LBPRGKRZSA-N
Compound name
(2S)-5-amino-5-oxo-2-(4-phenylbutanoylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

31
Patents

292.1423 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.149576 170.0
[M+Na]+ 315.131518 172.1
[M-H]- 291.135024 170.6
[M+NH4]+ 310.176123 182.9
[M+K]+ 331.105458 170.1
[M+H-H2O]+ 275.139560 162.2
[M+HCOO]- 337.140501 189.9
[M+CH3COO]- 351.156151 205.0
[M+Na-2H]- 313.116966 169.1
[M]+ 292.14175142 168.5
[M]- 292.14284858 168.5
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