CID 5358227

Einecs 257-188-4

Structural Information

Molecular Formula
C20H14BrNO4
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=C(C(=C24)NC1=O)C)Br
InChI
InChI=1S/C20H14BrNO4/c1-3-26-20(25)16-13-10-6-4-5-7-11(10)18(23)14-12(21)8-9(2)17(15(13)14)22-19(16)24/h4-8H,3H2,1-2H3,(H,22,24)
InChIKey
UPPWYHBZBLCPDK-UHFFFAOYSA-N
Compound name
ethyl 10-bromo-12-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

411.01062 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.01790 187.3
[M+Na]+ 433.99984 199.8
[M-H]- 410.00334 193.1
[M+NH4]+ 429.04444 203.1
[M+K]+ 449.97378 187.5
[M+H-H2O]+ 394.00788 185.1
[M+HCOO]- 456.00882 200.5
[M+CH3COO]- 470.02447 198.9
[M+Na-2H]- 431.98529 192.2
[M]+ 411.01007 209.4
[M]- 411.01117 209.4
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

patents stripe