CID 45051507

Diisopropyl 3-(4-bromobenzoyl)-7-(4-pyridinyl)-1,2-indolizinedicarboxylate

Structural Information

Molecular Formula
C28H25BrN2O5
SMILES
CC(C)OC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)Br)C4=CC=NC=C4
InChI
InChI=1S/C28H25BrN2O5/c1-16(2)35-27(33)23-22-15-20(18-9-12-30-13-10-18)11-14-31(22)25(24(23)28(34)36-17(3)4)26(32)19-5-7-21(29)8-6-19/h5-17H,1-4H3
InChIKey
JMRLWJMNBSRVSF-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-bromobenzoyl)-7-pyridin-4-ylindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.09467 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.10195 222.9
[M+Na]+ 571.08389 230.9
[M-H]- 547.08739 233.4
[M+NH4]+ 566.12849 231.0
[M+K]+ 587.05783 220.9
[M+H-H2O]+ 531.09193 219.1
[M+HCOO]- 593.09287 236.8
[M+CH3COO]- 607.10852 244.6
[M+Na-2H]- 569.06934 219.5
[M]+ 548.09412 247.2
[M]- 548.09522 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.