CID 470752

Bdbm2088

Structural Information

Molecular Formula
C22H23N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC(=NC=C4)C)C
InChI
InChI=1S/C22H23N5O/c1-4-27-20-18(22(28)26(3)19-6-5-10-24-21(19)27)13-17(14-25-20)8-7-16-9-11-23-15(2)12-16/h5-6,9-14H,4,7-8H2,1-3H3
InChIKey
FLSSHCYZWNMCNZ-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-[2-(2-methylpyridin-4-yl)ethyl]-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

1
References

6
Patents

373.19025 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.19753 198.1
[M+Na]+ 396.17947 208.3
[M-H]- 372.18297 201.5
[M+NH4]+ 391.22407 205.5
[M+K]+ 412.15341 204.4
[M+H-H2O]+ 356.18751 185.0
[M+HCOO]- 418.18845 210.9
[M+CH3COO]- 432.20410 206.1
[M+Na-2H]- 394.16492 201.6
[M]+ 373.18970 198.1
[M]- 373.19080 198.1
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.