CID 25199463

1-tert-butyl-7-(2-carboxy-6,8-dihydro-5h-imidazo[1,2-a]pyrazin-7-yl)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H21N5O7
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCN4C=C(N=C4C3)C(=O)O)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C21H21N5O7/c1-21(2,3)25-8-12(19(28)29)18(27)11-6-16(26(32)33)15(7-14(11)25)23-4-5-24-9-13(20(30)31)22-17(24)10-23/h6-9H,4-5,10H2,1-3H3,(H,28,29)(H,30,31)
InChIKey
SAQISICPZYKVIZ-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(2-carboxy-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

455.1441 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.15138 203.2
[M+Na]+ 478.13332 209.5
[M-H]- 454.13682 205.6
[M+NH4]+ 473.17792 207.6
[M+K]+ 494.10726 201.5
[M+H-H2O]+ 438.14136 198.7
[M+HCOO]- 500.14230 213.7
[M+CH3COO]- 514.15795 224.6
[M+Na-2H]- 476.11877 207.9
[M]+ 455.14355 203.7
[M]- 455.14465 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.