CID 476261

Chembl301109

Structural Information

Molecular Formula
C20H22N6
SMILES
CCN1C2=C(C=CC=N2)C3=NC=C(N3C4=C1N=C(C=C4)N5CCCC5)C
InChI
InChI=1S/C20H22N6/c1-3-25-18-15(7-6-10-21-18)19-22-13-14(2)26(19)16-8-9-17(23-20(16)25)24-11-4-5-12-24/h6-10,13H,3-5,11-12H2,1-2H3
InChIKey
SAMGQVAPQBIJDZ-UHFFFAOYSA-N
Compound name
13-ethyl-3-methyl-16-pyrrolidin-1-yl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7(12),8,10,15,17-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.19058 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19786 187.8
[M+Na]+ 369.17980 198.3
[M-H]- 345.18330 191.9
[M+NH4]+ 364.22440 199.2
[M+K]+ 385.15374 192.9
[M+H-H2O]+ 329.18784 174.8
[M+HCOO]- 391.18878 200.0
[M+CH3COO]- 405.20443 196.4
[M+Na-2H]- 367.16525 187.8
[M]+ 346.19003 186.1
[M]- 346.19113 186.1
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.