CID 3010648

Schembl5744780

Structural Information

Molecular Formula
C25H22FN5O2
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=NC5=CC=CC=C54)C
InChI
InChI=1S/C25H22FN5O2/c1-3-31-23-18(25(32)30(2)20-8-9-22(26)29-24(20)31)14-16(15-28-23)11-13-33-21-10-12-27-19-7-5-4-6-17(19)21/h4-10,12,14-15H,3,11,13H2,1-2H3
InChIKey
KYKLMTVFODLPDF-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-9-methyl-13-(2-quinolin-4-yloxyethyl)-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

12
Patents

443.17575 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18303 214.6
[M+Na]+ 466.16497 225.4
[M-H]- 442.16847 217.8
[M+NH4]+ 461.20957 220.0
[M+K]+ 482.13891 220.5
[M+H-H2O]+ 426.17301 200.0
[M+HCOO]- 488.17395 225.0
[M+CH3COO]- 502.18960 221.2
[M+Na-2H]- 464.15042 218.1
[M]+ 443.17520 214.9
[M]- 443.17630 214.9
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.