CID 451469

Methoxatin trimethyl ester

Structural Information

Molecular Formula
C17H12N2O8
SMILES
COC(=O)C1=CC(=NC2=C1C3=C(C=C(N3)C(=O)OC)C(=O)C2=O)C(=O)OC
InChI
InChI=1S/C17H12N2O8/c1-25-15(22)6-4-8(16(23)26-2)19-12-10(6)11-7(13(20)14(12)21)5-9(18-11)17(24)27-3/h4-5,18H,1-3H3
InChIKey
IYEWQFSKJDXIPI-UHFFFAOYSA-N
Compound name
trimethyl 4,5-dioxo-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

372.05936 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06664 177.3
[M+Na]+ 395.04858 186.7
[M-H]- 371.05208 179.9
[M+NH4]+ 390.09318 190.0
[M+K]+ 411.02252 185.1
[M+H-H2O]+ 355.05662 170.6
[M+HCOO]- 417.05756 193.1
[M+CH3COO]- 431.07321 215.7
[M+Na-2H]- 393.03403 177.3
[M]+ 372.05881 184.4
[M]- 372.05991 184.4
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