CID 476259

Chembl49441

Structural Information

Molecular Formula
C19H20N6
SMILES
CCN1C2=C(C=CC=N2)C3=NC=CN3C4=C1N=C(C=C4)N5CCCC5
InChI
InChI=1S/C19H20N6/c1-2-24-17-14(6-5-9-20-17)18-21-10-13-25(18)15-7-8-16(22-19(15)24)23-11-3-4-12-23/h5-10,13H,2-4,11-12H2,1H3
InChIKey
PDPHAAFCHIFWSA-UHFFFAOYSA-N
Compound name
13-ethyl-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

332.17496 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.18224 182.1
[M+Na]+ 355.16418 192.2
[M-H]- 331.16768 186.0
[M+NH4]+ 350.20878 193.8
[M+K]+ 371.13812 187.0
[M+H-H2O]+ 315.17222 169.0
[M+HCOO]- 377.17316 194.7
[M+CH3COO]- 391.18881 190.9
[M+Na-2H]- 353.14963 183.4
[M]+ 332.17441 179.8
[M]- 332.17551 179.8
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.