CID 3010653

Schembl5768811

Structural Information

Molecular Formula
C25H22FN5O3
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=[N+](C4=CC=CC=C43)[O-])C(=O)NC5=C1N=C(C=C5C)F
InChI
InChI=1S/C25H22FN5O3/c1-3-30-23-18(25(32)29-22-15(2)12-21(26)28-24(22)30)13-16(14-27-23)9-11-34-20-8-10-31(33)19-7-5-4-6-17(19)20/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,29,32)
InChIKey
UZNSKFZNJOMMGC-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-7-methyl-13-[2-(1-oxidoquinolin-1-ium-4-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

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.17793 219.6
[M+Na]+ 482.15987 228.6
[M-H]- 458.16337 220.9
[M+NH4]+ 477.20447 222.7
[M+K]+ 498.13381 219.3
[M+H-H2O]+ 442.16791 209.4
[M+HCOO]- 504.16885 227.6
[M+CH3COO]- 518.18450 226.6
[M+Na-2H]- 480.14532 224.3
[M]+ 459.17010 216.0
[M]- 459.17120 216.0
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.