CID 25199333

Chembl465232

Structural Information

Molecular Formula
C20H21N3O7
SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCC5(CC4)OCCO5)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C20H21N3O7/c24-18-13-9-17(23(27)28)16(21-5-3-20(4-6-21)29-7-8-30-20)10-15(13)22(12-1-2-12)11-14(18)19(25)26/h9-12H,1-8H2,(H,25,26)
InChIKey
BEZIQVBLVATTSI-UHFFFAOYSA-N
Compound name
1-cyclopropyl-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

415.13794 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14522 190.5
[M+Na]+ 438.12716 196.4
[M-H]- 414.13066 200.3
[M+NH4]+ 433.17176 193.5
[M+K]+ 454.10110 190.4
[M+H-H2O]+ 398.13520 186.7
[M+HCOO]- 460.13614 201.9
[M+CH3COO]- 474.15179 217.2
[M+Na-2H]- 436.11261 194.3
[M]+ 415.13739 189.8
[M]- 415.13849 189.8
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.