CID 44187362

Pimasertib

Structural Information

Molecular Formula
C15H15FIN3O3
SMILES
C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O
InChI
InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
InChIKey
VIUAUNHCRHHYNE-JTQLQIEISA-N
Compound name
N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

54
References

5910
Patents

431.01422 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.02150 188.4
[M+Na]+ 454.00344 186.7
[M-H]- 430.00694 182.8
[M+NH4]+ 449.04804 194.3
[M+K]+ 469.97738 188.2
[M+H-H2O]+ 414.01148 175.0
[M+HCOO]- 476.01242 202.3
[M+CH3COO]- 490.02807 215.5
[M+Na-2H]- 451.98889 177.9
[M]+ 431.01367 182.8
[M]- 431.01477 182.8
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