CID 6604912

Ubp 282

Structural Information

Molecular Formula
C15H15N3O6
SMILES
C1=CC(=CC=C1CN2C(=O)C=CN(C2=O)C[C@@H](C(=O)O)N)C(=O)O
InChI
InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m0/s1
InChIKey
XLRLZPOBHPIDFX-NSHDSACASA-N
Compound name
4-[[3-[(2S)-2-amino-2-carboxyethyl]-2,6-dioxopyrimidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

68
Patents

333.0961 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10338 172.8
[M+Na]+ 356.08532 182.9
[M+NH4]+ 351.12992 175.1
[M+K]+ 372.05926 181.1
[M-H]- 332.08882 171.8
[M+Na-2H]- 354.07077 176.1
[M]+ 333.09555 173.2
[M]- 333.09665 173.2
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