CID 24208981

853329-83-6

Structural Information

Molecular Formula
C22H22N2O5
SMILES
CCOC(=O)C1=C2C=C(C=CN2C(=C1)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C(C)(C)C
InChI
InChI=1S/C22H22N2O5/c1-5-29-21(26)17-13-19(20(25)14-6-8-16(9-7-14)24(27)28)23-11-10-15(12-18(17)23)22(2,3)4/h6-13H,5H2,1-4H3
InChIKey
APLONGBDYGBERU-UHFFFAOYSA-N
Compound name
ethyl 7-tert-butyl-3-(4-nitrobenzoyl)indolizine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.15286 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.16014 194.5
[M+Na]+ 417.14208 201.0
[M-H]- 393.14558 201.6
[M+NH4]+ 412.18668 206.2
[M+K]+ 433.11602 193.5
[M+H-H2O]+ 377.15012 190.8
[M+HCOO]- 439.15106 214.8
[M+CH3COO]- 453.16671 216.6
[M+Na-2H]- 415.12753 198.2
[M]+ 394.15231 198.5
[M]- 394.15341 198.5
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.