CID 370945

Nsc644750

Structural Information

Molecular Formula
C21H15N5O9
SMILES
COC(=O)C(=O)C(C1=NC2=C(C=C(C=C2)[N+](=O)[O-])NC1=O)C(=O)C(=O)NC3=CC=CC=C3C(=O)N
InChI
InChI=1S/C21H15N5O9/c1-35-21(32)17(28)14(16(27)20(31)24-11-5-3-2-4-10(11)18(22)29)15-19(30)25-13-8-9(26(33)34)6-7-12(13)23-15/h2-8,14H,1H3,(H2,22,29)(H,24,31)(H,25,30)
InChIKey
QCGOBUIZJGXCQS-UHFFFAOYSA-N
Compound name
methyl 5-(2-carbamoylanilino)-3-(6-nitro-3-oxo-4H-quinoxalin-2-yl)-2,4,5-trioxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

481.08698 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.09426 197.8
[M+Na]+ 504.07620 199.3
[M-H]- 480.07970 201.1
[M+NH4]+ 499.12080 199.3
[M+K]+ 520.05014 194.6
[M+H-H2O]+ 464.08424 192.0
[M+HCOO]- 526.08518 213.8
[M+CH3COO]- 540.10083 233.7
[M+Na-2H]- 502.06165 200.6
[M]+ 481.08643 196.4
[M]- 481.08753 196.4
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.