CID 54766013

Vactosertib

Structural Information

Molecular Formula
C22H18FN7
SMILES
CC1=NC(=CC=C1)C2=C(N=C(N2)CNC3=CC=CC=C3F)C4=CN5C(=NC=N5)C=C4
InChI
InChI=1S/C22H18FN7/c1-14-5-4-8-18(27-14)22-21(15-9-10-20-25-13-26-30(20)12-15)28-19(29-22)11-24-17-7-3-2-6-16(17)23/h2-10,12-13,24H,11H2,1H3,(H,28,29)
InChIKey
FJCDSQATIJKQKA-UHFFFAOYSA-N
Compound name
2-fluoro-N-[[5-(6-methylpyridin-2-yl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methyl]aniline
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

51
References

439
Patents

399.16077 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.16805 193.1
[M+Na]+ 422.14999 209.4
[M+NH4]+ 417.19459 198.6
[M+K]+ 438.12393 204.9
[M-H]- 398.15349 197.7
[M+Na-2H]- 420.13544 203.5
[M]+ 399.16022 196.7
[M]- 399.16132 196.7
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