CID 3745888

Diisopropyl 3-(4-bromobenzoyl)-5-(2-pyridinyl)-1,2-indolizinedicarboxylate

Structural Information

Molecular Formula
C28H25BrN2O5
SMILES
CC(C)OC(=O)C1=C2C=CC=C(N2C(=C1C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)Br)C4=CC=CC=N4
InChI
InChI=1S/C28H25BrN2O5/c1-16(2)35-27(33)23-22-10-7-9-21(20-8-5-6-15-30-20)31(22)25(24(23)28(34)36-17(3)4)26(32)18-11-13-19(29)14-12-18/h5-17H,1-4H3
InChIKey
IXPJBLCGLPUVDM-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-bromobenzoyl)-5-pyridin-2-ylindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.09467 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.101946 222.9
[M+Na]+ 571.083888 230.9
[M-H]- 547.087394 233.4
[M+NH4]+ 566.128493 231.0
[M+K]+ 587.057828 220.9
[M+H-H2O]+ 531.091930 219.1
[M+HCOO]- 593.092871 236.8
[M+CH3COO]- 607.108521 244.6
[M+Na-2H]- 569.069336 219.5
[M]+ 548.09412142 247.2
[M]- 548.09521858 247.2
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

No patent data available for this compound.