CID 3010651

Schembl5743865

Structural Information

Molecular Formula
C25H22FN5O2
SMILES
CCN1C2=C(C=C(C=N2)CCOC3=CC=NC4=CC=CC=C43)C(=O)NC5=C1N=C(C=C5C)F
InChI
InChI=1S/C25H22FN5O2/c1-3-31-23-18(25(32)30-22-15(2)12-21(26)29-24(22)31)13-16(14-28-23)9-11-33-20-8-10-27-19-7-5-4-6-17(19)20/h4-8,10,12-14H,3,9,11H2,1-2H3,(H,30,32)
InChIKey
STTOLSRNSFNQME-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-7-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

9
Patents

443.17575 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.18303 214.6
[M+Na]+ 466.16497 225.0
[M-H]- 442.16847 216.7
[M+NH4]+ 461.20957 219.4
[M+K]+ 482.13891 219.6
[M+H-H2O]+ 426.17301 200.4
[M+HCOO]- 488.17395 223.7
[M+CH3COO]- 502.18960 220.7
[M+Na-2H]- 464.15042 217.8
[M]+ 443.17520 213.4
[M]- 443.17630 213.4
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.