CID 470695

Bdbm2045

Structural Information

Molecular Formula
C20H18FN5O2
SMILES
CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=C1N=CC(=C3)COC4=CC=NC=C4)C
InChI
InChI=1S/C20H18FN5O2/c1-3-26-18-15(20(27)25(2)16-4-5-17(21)24-19(16)26)10-13(11-23-18)12-28-14-6-8-22-9-7-14/h4-11H,3,12H2,1-2H3
InChIKey
BMCALDMFEXQQRY-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluoro-9-methyl-13-(pyridin-4-yloxymethyl)-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

2
References

5
Patents

379.14444 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.15172 194.0
[M+Na]+ 402.13366 204.8
[M-H]- 378.13716 196.5
[M+NH4]+ 397.17826 201.0
[M+K]+ 418.10760 201.7
[M+H-H2O]+ 362.14170 180.2
[M+HCOO]- 424.14264 206.6
[M+CH3COO]- 438.15829 202.1
[M+Na-2H]- 400.11911 198.2
[M]+ 379.14389 193.8
[M]- 379.14499 193.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe