CID 3072344

Glycine, n-(1,2,3,4,5,8-hexahydro-1,3-dimethyl-6-nitro-2,4,5-trioxopyrido(2,3-d)pyrimidin-7-yl)-

Structural Information

Molecular Formula
C11H11N5O7
SMILES
CN1C2=C(C(=O)C(=C(N2)NCC(=O)O)[N+](=O)[O-])C(=O)N(C1=O)C
InChI
InChI=1S/C11H11N5O7/c1-14-9-5(10(20)15(2)11(14)21)7(19)6(16(22)23)8(13-9)12-3-4(17)18/h3H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKey
XYVLPBKTXNWLDV-UHFFFAOYSA-N
Compound name
2-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.06586 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.07314 163.8
[M+Na]+ 348.05508 174.0
[M-H]- 324.05858 163.9
[M+NH4]+ 343.09968 172.9
[M+K]+ 364.02902 166.3
[M+H-H2O]+ 308.06312 160.4
[M+HCOO]- 370.06406 182.9
[M+CH3COO]- 384.07971 201.8
[M+Na-2H]- 346.04053 170.8
[M]+ 325.06531 164.9
[M]- 325.06641 164.9
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.