CID 476251

Chembl43308

Structural Information

Molecular Formula
C17H15N5
SMILES
CC1=C2C(=NC=C1)N(C3=C(C=CC=N3)C4=NC=CN24)C5CC5
InChI
InChI=1S/C17H15N5/c1-11-6-8-19-17-14(11)21-10-9-20-15(21)13-3-2-7-18-16(13)22(17)12-4-5-12/h2-3,6-10,12H,4-5H2,1H3
InChIKey
ILLGZSYGKUYLSQ-UHFFFAOYSA-N
Compound name
13-cyclopropyl-18-methyl-2,5,11,13,15-pentazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),3,5,7(12),8,10,14,16-octaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.13275 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14003 180.7
[M+Na]+ 312.12197 193.5
[M-H]- 288.12547 185.5
[M+NH4]+ 307.16657 189.4
[M+K]+ 328.09591 187.7
[M+H-H2O]+ 272.13001 169.6
[M+HCOO]- 334.13095 195.9
[M+CH3COO]- 348.14660 190.1
[M+Na-2H]- 310.10742 185.1
[M]+ 289.13220 181.5
[M]- 289.13330 181.5
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.