CID 146585168

Nedometinib

Structural Information

Molecular Formula
C17H16FIN4O3
SMILES
CN1C2=C(C=CC=N2)C(=C1NC3=C(C=C(C=C3)I)F)C(=O)NOCCO
InChI
InChI=1S/C17H16FIN4O3/c1-23-15-11(3-2-6-20-15)14(17(25)22-26-8-7-24)16(23)21-13-5-4-10(19)9-12(13)18/h2-6,9,21,24H,7-8H2,1H3,(H,22,25)
InChIKey
SENAOZROGSYRTD-UHFFFAOYSA-N
Compound name
2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methylpyrrolo[2,3-b]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

470.02512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.032396 190.9
[M+Na]+ 493.014338 192.7
[M-H]- 469.017844 187.3
[M+NH4]+ 488.058943 198.0
[M+K]+ 508.988278 193.4
[M+H-H2O]+ 453.022380 177.2
[M+HCOO]- 515.023321 207.2
[M+CH3COO]- 529.038971 224.7
[M+Na-2H]- 490.999786 182.2
[M]+ 470.02457142 190.7
[M]- 470.02566858 190.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe