CID 15956326

Schembl6957646

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCN1C2=C(C=C(C=N2)CCC3=CC=NC=C3)C(=O)NC4=C(C=CN=C41)C
InChI
InChI=1S/C21H21N5O/c1-3-26-19-17(21(27)25-18-14(2)6-11-23-20(18)26)12-16(13-24-19)5-4-15-7-9-22-10-8-15/h6-13H,3-5H2,1-2H3,(H,25,27)
InChIKey
MECKBRFCAXMNIM-UHFFFAOYSA-N
Compound name
2-ethyl-7-methyl-13-(2-pyridin-4-ylethyl)-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

359.17462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 193.4
[M+Na]+ 382.16384 202.7
[M-H]- 358.16734 195.4
[M+NH4]+ 377.20844 200.5
[M+K]+ 398.13778 198.3
[M+H-H2O]+ 342.17188 180.7
[M+HCOO]- 404.17282 205.1
[M+CH3COO]- 418.18847 200.9
[M+Na-2H]- 380.14929 197.9
[M]+ 359.17407 191.1
[M]- 359.17517 191.1
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

patents stripe