CID 3012084

Chembl187971

Structural Information

Molecular Formula
C16H15NO6
SMILES
CCN1C2=CC3=C(C=C2C=C1C(=O)CC(=O)C(=O)OC)OCO3
InChI
InChI=1S/C16H15NO6/c1-3-17-10-6-15-14(22-8-23-15)5-9(10)4-11(17)12(18)7-13(19)16(20)21-2/h4-6H,3,7-8H2,1-2H3
InChIKey
TVRSUONJPPSNCB-UHFFFAOYSA-N
Compound name
methyl 4-(5-ethyl-[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

317.08994 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09722 170.2
[M+Na]+ 340.07916 179.2
[M-H]- 316.08266 176.5
[M+NH4]+ 335.12376 186.2
[M+K]+ 356.05310 179.6
[M+H-H2O]+ 300.08720 165.1
[M+HCOO]- 362.08814 189.0
[M+CH3COO]- 376.10379 206.4
[M+Na-2H]- 338.06461 171.7
[M]+ 317.08939 179.1
[M]- 317.09049 179.1
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.