CID 470730

Bdbm2081

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CN=CC=C4)C
InChI
InChI=1S/C21H21N5O/c1-3-26-19-17(21(27)25(2)18-7-5-11-23-20(18)26)12-16(14-24-19)9-8-15-6-4-10-22-13-15/h4-7,10-14H,3,8-9H2,1-2H3
InChIKey
SHONGYQWPMGFBR-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(2-pyridin-3-ylethyl)-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

5
Patents

359.17462 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 192.9
[M+Na]+ 382.16384 202.7
[M-H]- 358.16734 196.1
[M+NH4]+ 377.20844 200.6
[M+K]+ 398.13778 198.8
[M+H-H2O]+ 342.17188 179.8
[M+HCOO]- 404.17282 206.0
[M+CH3COO]- 418.18847 201.0
[M+Na-2H]- 380.14929 197.7
[M]+ 359.17407 192.2
[M]- 359.17517 192.2
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.