CID 470725

Bdbm2076

Structural Information

Molecular Formula
C22H22N4O
SMILES
CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=CC=C4)C
InChI
InChI=1S/C22H22N4O/c1-3-26-20-18(22(27)25(2)19-10-7-13-23-21(19)26)14-17(15-24-20)12-11-16-8-5-4-6-9-16/h4-10,13-15H,3,11-12H2,1-2H3
InChIKey
GPYMFXQBCZGSRA-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-13-(2-phenylethyl)-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

358.17935 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18663 192.0
[M+Na]+ 381.16857 201.1
[M-H]- 357.17207 196.3
[M+NH4]+ 376.21317 201.0
[M+K]+ 397.14251 197.5
[M+H-H2O]+ 341.17661 180.0
[M+HCOO]- 403.17755 206.1
[M+CH3COO]- 417.19320 200.5
[M+Na-2H]- 379.15402 196.4
[M]+ 358.17880 191.1
[M]- 358.17990 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

No patent data available for this compound.