CID 5102004

510761-56-5

Structural Information

Molecular Formula
C26H22N6O2
SMILES
CC(C1=CC=CC=C1)NC(=O)C2=CC3=C(N=C4C=CC=CN4C3=O)N(C2=N)CC5=CN=CC=C5
InChI
InChI=1S/C26H22N6O2/c1-17(19-9-3-2-4-10-19)29-25(33)20-14-21-24(30-22-11-5-6-13-31(22)26(21)34)32(23(20)27)16-18-8-7-12-28-15-18/h2-15,17,27H,16H2,1H3,(H,29,33)
InChIKey
FULJQVPWAOTGOR-UHFFFAOYSA-N
Compound name
6-imino-2-oxo-N-(1-phenylethyl)-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

450.18042 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.18770 207.9
[M+Na]+ 473.16964 225.6
[M+NH4]+ 468.21424 213.4
[M+K]+ 489.14358 216.6
[M-H]- 449.17314 214.4
[M+Na-2H]- 471.15509 218.3
[M]+ 450.17987 212.3
[M]- 450.18097 212.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.