CID 3012082

Chembl442414

Structural Information

Molecular Formula
C15H13NO6
SMILES
CN1C2=CC3=C(C=C2C=C1C(=O)CC(=O)C(=O)OC)OCO3
InChI
InChI=1S/C15H13NO6/c1-16-9-5-14-13(21-7-22-14)4-8(9)3-10(16)11(17)6-12(18)15(19)20-2/h3-5H,6-7H2,1-2H3
InChIKey
PTGGRIAREFSCEG-UHFFFAOYSA-N
Compound name
methyl 4-(5-methyl-[1,3]dioxolo[4,5-f]indol-6-yl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.07428 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.08156 165.3
[M+Na]+ 326.06350 174.7
[M-H]- 302.06700 171.7
[M+NH4]+ 321.10810 181.9
[M+K]+ 342.03744 175.4
[M+H-H2O]+ 286.07154 160.4
[M+HCOO]- 348.07248 184.5
[M+CH3COO]- 362.08813 203.5
[M+Na-2H]- 324.04895 167.4
[M]+ 303.07373 173.9
[M]- 303.07483 173.9
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

No patent data available for this compound.