CID 11670300

3-pyridinecarboxamide, 5-[4-[[4-[(e)-2-cyanoethenyl]-2,6-dimethylphenyl]amino]-2-[(4-cyanophenyl)amino]-5-pyrimidinyl]-

Structural Information

Molecular Formula
C28H22N8O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CC(=CN=C3)C(=O)N)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C28H22N8O/c1-17-10-20(4-3-9-29)11-18(2)25(17)35-27-24(21-12-22(26(31)37)15-32-14-21)16-33-28(36-27)34-23-7-5-19(13-30)6-8-23/h3-8,10-12,14-16H,1-2H3,(H2,31,37)(H2,33,34,35,36)/b4-3+
InChIKey
VZVZLPIOTUCPMU-ONEGZZNKSA-N
Compound name
5-[2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-5-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.19165 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.19893 221.7
[M+Na]+ 509.18087 228.9
[M-H]- 485.18437 223.1
[M+NH4]+ 504.22547 221.0
[M+K]+ 525.15481 220.0
[M+H-H2O]+ 469.18891 200.3
[M+HCOO]- 531.18985 229.5
[M+CH3COO]- 545.20550 222.2
[M+Na-2H]- 507.16632 218.0
[M]+ 486.19110 210.6
[M]- 486.19220 210.6
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.