CID 657004

(s)-2-amino-3-(1,3,5,7-pentahydro-2,4-dioxo-cyclopenta[e]pyrimidin-1-yl) proionic acid

Structural Information

Molecular Formula
C10H13N3O4
SMILES
C1CC2=C(C1)N(C(=O)NC2=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C10H13N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h6H,1-4,11H2,(H,15,16)(H,12,14,17)/t6-/m0/s1
InChIKey
VSGUEKZRMJVQOH-LURJTMIESA-N
Compound name
(2S)-2-amino-3-(2,4-dioxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

39
Patents

239.0906 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.09788 149.5
[M+Na]+ 262.07982 157.6
[M-H]- 238.08332 148.9
[M+NH4]+ 257.12442 165.4
[M+K]+ 278.05376 154.3
[M+H-H2O]+ 222.08786 143.0
[M+HCOO]- 284.08880 167.0
[M+CH3COO]- 298.10445 188.6
[M+Na-2H]- 260.06527 151.1
[M]+ 239.09005 147.1
[M]- 239.09115 147.1
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