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]+ 395.160136 194.5
[M+Na]+ 417.142078 201.0
[M-H]- 393.145584 201.6
[M+NH4]+ 412.186683 206.2
[M+K]+ 433.116018 193.5
[M+H-H2O]+ 377.150120 190.8
[M+HCOO]- 439.151061 214.8
[M+CH3COO]- 453.166711 216.6
[M+Na-2H]- 415.127526 198.2
[M]+ 394.15231142 198.5
[M]- 394.15340858 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.