CID 3010671

11-ethyl-8-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-2-(trifluoromethyl)-5h-dipyrido[[?],[?]][1,4]diazepin-6-one

Structural Information

Molecular Formula
C25H20F3N5O3
SMILES
CCN1C2=C(C=CC(=N2)C(F)(F)F)NC(=O)C3=C1N=CC(=C3)CCOC4=CC=[N+](C5=CC=CC=C54)[O-]
InChI
InChI=1S/C25H20F3N5O3/c1-2-32-22-17(24(34)30-18-7-8-21(25(26,27)28)31-23(18)32)13-15(14-29-22)10-12-36-20-9-11-33(35)19-6-4-3-5-16(19)20/h3-9,11,13-14H,2,10,12H2,1H3,(H,30,34)
InChIKey
UTOWWBBYQZNQCT-UHFFFAOYSA-N
Compound name
2-ethyl-13-[2-(1-oxidoquinolin-1-ium-4-yl)oxyethyl]-5-(trifluoromethyl)-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

0
Patents

495.15182 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.15910 222.4
[M+Na]+ 518.14104 231.1
[M-H]- 494.14454 221.3
[M+NH4]+ 513.18564 224.0
[M+K]+ 534.11498 221.5
[M+H-H2O]+ 478.14908 211.0
[M+HCOO]- 540.15002 227.0
[M+CH3COO]- 554.16567 229.9
[M+Na-2H]- 516.12649 228.4
[M]+ 495.15127 216.2
[M]- 495.15237 216.2
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.