CID 476263

Uk-129485

Structural Information

Molecular Formula
C17H17N5O
SMILES
CCN1C2=C(C=CC=N2)C3=NC=C(N3C4=C1N=C(C=C4)OC)C
InChI
InChI=1S/C17H17N5O/c1-4-21-15-12(6-5-9-18-15)16-19-10-11(2)22(16)13-7-8-14(23-3)20-17(13)21/h5-10H,4H2,1-3H3
InChIKey
WCIBELXOPRCLEG-UHFFFAOYSA-N
Compound name
13-ethyl-16-methoxy-3-methyl-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

2
References

0
Patents

307.1433 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.15058 175.6
[M+Na]+ 330.13252 187.9
[M-H]- 306.13602 178.2
[M+NH4]+ 325.17712 188.7
[M+K]+ 346.10646 184.7
[M+H-H2O]+ 290.14056 164.7
[M+HCOO]- 352.14150 190.8
[M+CH3COO]- 366.15715 186.0
[M+Na-2H]- 328.11797 180.9
[M]+ 307.14275 178.0
[M]- 307.14385 178.0
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.