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

70
Patents

470.02512 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.03240 190.9
[M+Na]+ 493.01434 192.7
[M-H]- 469.01784 187.3
[M+NH4]+ 488.05894 198.0
[M+K]+ 508.98828 193.4
[M+H-H2O]+ 453.02238 177.2
[M+HCOO]- 515.02332 207.2
[M+CH3COO]- 529.03897 224.7
[M+Na-2H]- 490.99979 182.2
[M]+ 470.02457 190.7
[M]- 470.02567 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