CID 3010660

Schembl5745445

Structural Information

Molecular Formula
C25H22FN5O3
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4C=CC=[N+]5[O-])C
InChI
InChI=1S/C25H22FN5O3/c1-3-30-23-18(25(32)29(2)20-9-10-22(26)28-24(20)30)14-16(15-27-23)11-13-34-21-8-4-7-19-17(21)6-5-12-31(19)33/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKey
UYKFKHFVUWIDQD-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-9-methyl-13-[2-(1-oxidoquinolin-1-ium-5-yl)oxyethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

459.17065 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17793 220.1
[M+Na]+ 482.15987 229.4
[M-H]- 458.16337 222.5
[M+NH4]+ 477.20447 223.7
[M+K]+ 498.13381 220.7
[M+H-H2O]+ 442.16791 209.4
[M+HCOO]- 504.16885 229.3
[M+CH3COO]- 518.18450 228.7
[M+Na-2H]- 480.14532 224.9
[M]+ 459.17010 217.9
[M]- 459.17120 217.9
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.