CID 476244

Chembl290204

Structural Information

Molecular Formula
C16H14N6
SMILES
CC1=NN=C2N1C3=C(N=CC=C3)N(C4=C2C=CC=N4)C5CC5
InChI
InChI=1S/C16H14N6/c1-10-19-20-15-12-4-2-8-17-14(12)22(11-6-7-11)16-13(21(10)15)5-3-9-18-16/h2-5,8-9,11H,6-7H2,1H3
InChIKey
VJGRDTMGDGDUAA-UHFFFAOYSA-N
Compound name
13-cyclopropyl-3-methyl-2,4,5,11,13,15-hexazatetracyclo[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

1
References

0
Patents

290.128 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.13528 184.8
[M+Na]+ 313.11722 198.2
[M-H]- 289.12072 188.4
[M+NH4]+ 308.16182 192.2
[M+K]+ 329.09116 192.0
[M+H-H2O]+ 273.12526 172.5
[M+HCOO]- 335.12620 199.0
[M+CH3COO]- 349.14185 193.6
[M+Na-2H]- 311.10267 189.1
[M]+ 290.12745 185.6
[M]- 290.12855 185.6
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.