CID 25199335

1-tert-butyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-nitro-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C21H25N3O7
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCC4(CC3)OCCO4)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C21H25N3O7/c1-20(2,3)23-12-14(19(26)27)18(25)13-10-17(24(28)29)16(11-15(13)23)22-6-4-21(5-7-22)30-8-9-31-21/h10-12H,4-9H2,1-3H3,(H,26,27)
InChIKey
QIVCUZUWRWRARD-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.16925 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.17653 198.2
[M+Na]+ 454.15847 202.3
[M-H]- 430.16197 205.0
[M+NH4]+ 449.20307 205.4
[M+K]+ 470.13241 197.5
[M+H-H2O]+ 414.16651 194.4
[M+HCOO]- 476.16745 208.0
[M+CH3COO]- 490.18310 219.2
[M+Na-2H]- 452.14392 203.5
[M]+ 431.16870 196.0
[M]- 431.16980 196.0
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.