CID 3151336

510761-50-9

Structural Information

Molecular Formula
C22H22N6O3
SMILES
COCCCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4=CN=CC=C4
InChI
InChI=1S/C22H22N6O3/c1-31-11-5-9-25-21(29)16-12-17-20(26-18-7-2-3-10-27(18)22(17)30)28(19(16)23)14-15-6-4-8-24-13-15/h2-4,6-8,10,12-13,23H,5,9,11,14H2,1H3,(H,25,29)
InChIKey
NUAKQZCTKFDUKO-UHFFFAOYSA-N
Compound name
6-imino-N-(3-methoxypropyl)-2-oxo-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

0
References

0
Patents

418.17532 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18260 199.7
[M+Na]+ 441.16454 215.3
[M+NH4]+ 436.20914 204.3
[M+K]+ 457.13848 207.4
[M-H]- 417.16804 203.2
[M+Na-2H]- 439.14999 207.1
[M]+ 418.17477 202.7
[M]- 418.17587 202.7
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.