CID 45051506

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

Structural Information

Molecular Formula
C28H25ClN2O5
SMILES
CC(C)OC(=O)C1=C2C=C(C=CN2C(=C1C(=O)OC(C)C)C(=O)C3=CC=C(C=C3)Cl)C4=CC=NC=C4
InChI
InChI=1S/C28H25ClN2O5/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
AOKIQGYAABXNMT-UHFFFAOYSA-N
Compound name
dipropan-2-yl 3-(4-chlorobenzoyl)-7-pyridin-4-ylindolizine-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.1452 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.15248 218.2
[M+Na]+ 527.13442 225.3
[M-H]- 503.13792 226.9
[M+NH4]+ 522.17902 225.1
[M+K]+ 543.10836 220.5
[M+H-H2O]+ 487.14246 208.0
[M+HCOO]- 549.14340 230.0
[M+CH3COO]- 563.15905 242.2
[M+Na-2H]- 525.11987 213.6
[M]+ 504.14465 227.5
[M]- 504.14575 227.5
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.