CID 3072345

141985-40-2

Structural Information

Molecular Formula
C13H15N5O7
SMILES
CN1C2=C(C(=O)C(=C(N2)NCCCC(=O)O)[N+](=O)[O-])C(=O)N(C1=O)C
InChI
InChI=1S/C13H15N5O7/c1-16-11-7(12(22)17(2)13(16)23)9(21)8(18(24)25)10(15-11)14-5-3-4-6(19)20/h3-5H2,1-2H3,(H,19,20)(H2,14,15,21)
InChIKey
WIMSSOHTOWOPOB-UHFFFAOYSA-N
Compound name
4-[(1,3-dimethyl-6-nitro-2,4,5-trioxo-8H-pyrido[2,3-d]pyrimidin-7-yl)amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.09714 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.10442 173.0
[M+Na]+ 376.08636 182.2
[M-H]- 352.08986 172.7
[M+NH4]+ 371.13096 180.9
[M+K]+ 392.06030 174.1
[M+H-H2O]+ 336.09440 169.1
[M+HCOO]- 398.09534 191.3
[M+CH3COO]- 412.11099 207.7
[M+Na-2H]- 374.07181 179.0
[M]+ 353.09659 174.7
[M]- 353.09769 174.7
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.