CID 46866319

Ilginatinib

Structural Information

Molecular Formula
C21H20FN7
SMILES
C[C@@H](C1=CC=C(C=C1)F)NC2=CC(=CC(=N2)NC3=NC=CN=C3)C4=CN(N=C4)C
InChI
InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
InChIKey
UQTPDWDAYHAZNT-AWEZNQCLSA-N
Compound name
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

225
Patents

389.17642 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.18370 191.6
[M+Na]+ 412.16564 199.2
[M-H]- 388.16914 197.3
[M+NH4]+ 407.21024 196.7
[M+K]+ 428.13958 190.7
[M+H-H2O]+ 372.17368 177.2
[M+HCOO]- 434.17462 209.9
[M+CH3COO]- 448.19027 199.5
[M+Na-2H]- 410.15109 195.0
[M]+ 389.17587 189.9
[M]- 389.17697 189.9
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