CID 3012085

Chembl186914

Structural Information

Molecular Formula
C21H17NO6
SMILES
COC(=O)C(=O)CC(=O)C1=CC2=CC3=C(C=C2N1CC4=CC=CC=C4)OCO3
InChI
InChI=1S/C21H17NO6/c1-26-21(25)18(24)10-17(23)16-7-14-8-19-20(28-12-27-19)9-15(14)22(16)11-13-5-3-2-4-6-13/h2-9H,10-12H2,1H3
InChIKey
WHLAGEUKIWEEAQ-UHFFFAOYSA-N
Compound name
methyl 4-(5-benzyl-[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

379.1056 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.11288 187.0
[M+Na]+ 402.09482 194.7
[M-H]- 378.09832 196.2
[M+NH4]+ 397.13942 199.7
[M+K]+ 418.06876 194.1
[M+H-H2O]+ 362.10286 180.3
[M+HCOO]- 424.10380 205.3
[M+CH3COO]- 438.11945 217.3
[M+Na-2H]- 400.08027 187.5
[M]+ 379.10505 194.9
[M]- 379.10615 194.9
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.