CID 24882589

853910-02-8

Structural Information

Molecular Formula
C28H21N5
SMILES
CC1=NC2=CN=C3C=CC(=CC3=C2N1C4=CC=C(C=C4)C(C)(C)C#N)C#CC5=CN=CC=C5
InChI
InChI=1S/C28H21N5/c1-19-32-26-17-31-25-13-8-20(6-7-21-5-4-14-30-16-21)15-24(25)27(26)33(19)23-11-9-22(10-12-23)28(2,3)18-29/h4-5,8-17H,1-3H3
InChIKey
GVPAGJWVBUZHNQ-UHFFFAOYSA-N
Compound name
2-methyl-2-[4-[2-methyl-8-(2-pyridin-3-ylethynyl)imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

75
Patents

427.1797 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.18698 211.1
[M+Na]+ 450.16892 222.3
[M-H]- 426.17242 210.7
[M+NH4]+ 445.21352 214.5
[M+K]+ 466.14286 208.4
[M+H-H2O]+ 410.17696 190.3
[M+HCOO]- 472.17790 214.7
[M+CH3COO]- 486.19355 213.1
[M+Na-2H]- 448.15437 209.0
[M]+ 427.17915 202.5
[M]- 427.18025 202.5
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

patents stripe