CID 466846

192189-28-9

Structural Information

Molecular Formula
C21H18N6O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)C4=CNC5=C4N=CC=C5)C
InChI
InChI=1S/C21H18N6O/c1-3-27-19-13(6-4-11-23-19)21(28)26(2)17-9-8-15(25-20(17)27)14-12-24-16-7-5-10-22-18(14)16/h4-12,24H,3H2,1-2H3
InChIKey
HUDKKUOYZHDRQE-UHFFFAOYSA-N
Compound name
2-ethyl-9-methyl-5-(1H-pyrrolo[3,2-b]pyridin-3-yl)-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

0
Patents

370.1542 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.16148 196.3
[M+Na]+ 393.14342 208.9
[M-H]- 369.14692 199.7
[M+NH4]+ 388.18802 204.7
[M+K]+ 409.11736 202.9
[M+H-H2O]+ 353.15146 183.5
[M+HCOO]- 415.15240 208.6
[M+CH3COO]- 429.16805 204.6
[M+Na-2H]- 391.12887 200.1
[M]+ 370.15365 196.0
[M]- 370.15475 196.0
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.