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

48
Patents

333.0961 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.103376 171.9
[M+Na]+ 356.085318 179.2
[M-H]- 332.088824 173.7
[M+NH4]+ 351.129923 180.5
[M+K]+ 372.059258 175.9
[M+H-H2O]+ 316.093360 162.9
[M+HCOO]- 378.094301 189.4
[M+CH3COO]- 392.109951 208.1
[M+Na-2H]- 354.070766 172.0
[M]+ 333.09555142 172.4
[M]- 333.09664858 172.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.