CID 118598754

Tomivosertib

Structural Information

Molecular Formula
C17H20N6O2
SMILES
CC1=C2C(=O)NC3(N2C(=O)C(=C1)NC4=NC=NC(=C4)N)CCCCC3
InChI
InChI=1S/C17H20N6O2/c1-10-7-11(21-13-8-12(18)19-9-20-13)16(25)23-14(10)15(24)22-17(23)5-3-2-4-6-17/h7-9H,2-6H2,1H3,(H,22,24)(H3,18,19,20,21)
InChIKey
HKTBYUWLRDZAJK-UHFFFAOYSA-N
Compound name
6-[(6-aminopyrimidin-4-yl)amino]-8-methylspiro[2H-imidazo[1,5-a]pyridine-3,1'-cyclohexane]-1,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

646
Patents

340.16476 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17204 179.9
[M+Na]+ 363.15398 188.3
[M-H]- 339.15748 183.2
[M+NH4]+ 358.19858 191.6
[M+K]+ 379.12792 181.4
[M+H-H2O]+ 323.16202 169.4
[M+HCOO]- 385.16296 194.7
[M+CH3COO]- 399.17861 188.5
[M+Na-2H]- 361.13943 183.1
[M]+ 340.16421 174.1
[M]- 340.16531 174.1
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