CID 11705286

4-[[4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]-5-(2-furylmethylamino)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C27H23N7O
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2NCC3=CC=CO3)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C27H23N7O/c1-18-13-21(5-3-11-28)14-19(2)25(18)33-26-24(30-16-23-6-4-12-35-23)17-31-27(34-26)32-22-9-7-20(15-29)8-10-22/h3-10,12-14,17,30H,16H2,1-2H3,(H2,31,32,33,34)/b5-3+
InChIKey
KHFBWIGBPXNSMC-HWKANZROSA-N
Compound name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(furan-2-ylmethylamino)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.1964 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.20368 214.3
[M+Na]+ 484.18562 222.4
[M-H]- 460.18912 217.6
[M+NH4]+ 479.23022 216.1
[M+K]+ 500.15956 213.7
[M+H-H2O]+ 444.19366 193.3
[M+HCOO]- 506.19460 224.5
[M+CH3COO]- 520.21025 216.4
[M+Na-2H]- 482.17107 211.5
[M]+ 461.19585 205.3
[M]- 461.19695 205.3
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.