CID 3151510

510733-43-4

Structural Information

Molecular Formula
C22H22N6O2
SMILES
CCC(C)N1C2=C(C=C(C1=N)C(=O)NCC3=CN=CC=C3)C(=O)N4C=CC=CC4=N2
InChI
InChI=1S/C22H22N6O2/c1-3-14(2)28-19(23)16(21(29)25-13-15-7-6-9-24-12-15)11-17-20(28)26-18-8-4-5-10-27(18)22(17)30/h4-12,14,23H,3,13H2,1-2H3,(H,25,29)
InChIKey
XMHMNTODNCVQMP-UHFFFAOYSA-N
Compound name
7-butan-2-yl-6-imino-2-oxo-N-(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

402.18042 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18770 195.8
[M+Na]+ 425.16964 211.6
[M+NH4]+ 420.21424 201.0
[M+K]+ 441.14358 204.0
[M-H]- 401.17314 199.6
[M+Na-2H]- 423.15509 203.4
[M]+ 402.17987 199.1
[M]- 402.18097 199.1
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.