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-methyl-4-pyridinyl)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

literature stripe

Patent stripe

patents stripe