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

literature stripe

Patent stripe

patents stripe