CID 10868697

N2-benzoyl-l-glutamine

Structural Information

Molecular Formula
C12H14N2O4
SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C12H14N2O4/c13-10(15)7-6-9(12(17)18)14-11(16)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,15)(H,14,16)(H,17,18)/t9-/m0/s1
InChIKey
WSDWRFQYFHCSDA-VIFPVBQESA-N
Compound name
(2S)-5-amino-2-benzamido-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

250.09535 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.10263 156.4
[M+Na]+ 273.08457 159.8
[M-H]- 249.08807 157.6
[M+NH4]+ 268.12917 171.0
[M+K]+ 289.05851 158.5
[M+H-H2O]+ 233.09261 149.2
[M+HCOO]- 295.09355 177.3
[M+CH3COO]- 309.10920 196.0
[M+Na-2H]- 271.07002 157.0
[M]+ 250.09480 153.9
[M]- 250.09590 153.9
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