CID 45051181

853319-43-4

Structural Information

Molecular Formula
C26H21BrN2O5
SMILES
CCOC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OCC)C(=O)C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C26H21BrN2O5/c1-3-33-25(31)21-20-15-18(16-9-12-28-13-10-16)11-14-29(20)23(22(21)26(32)34-4-2)24(30)17-5-7-19(27)8-6-17/h5-15H,3-4H2,1-2H3
InChIKey
KWVCXTBJUBPCRU-UHFFFAOYSA-N
Compound name
diethyl 3-(4-bromobenzoyl)-7-pyridin-4-ylindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

520.06335 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.07063 215.8
[M+Na]+ 543.05257 225.5
[M-H]- 519.05607 226.6
[M+NH4]+ 538.09717 225.3
[M+K]+ 559.02651 214.5
[M+H-H2O]+ 503.06061 211.9
[M+HCOO]- 565.06155 232.2
[M+CH3COO]- 579.07720 237.7
[M+Na-2H]- 541.03802 215.2
[M]+ 520.06280 240.6
[M]- 520.06390 240.6
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.