CID 44182295

Refametinib

Structural Information

Molecular Formula
C19H20F3IN2O5S
SMILES
COC1=CC(=C(C(=C1NS(=O)(=O)C2(CC2)C[C@@H](CO)O)NC3=C(C=C(C=C3)I)F)F)F
InChI
InChI=1S/C19H20F3IN2O5S/c1-30-15-7-13(21)16(22)18(24-14-3-2-10(23)6-12(14)20)17(15)25-31(28,29)19(4-5-19)8-11(27)9-26/h2-3,6-7,11,24-27H,4-5,8-9H2,1H3/t11-/m0/s1
InChIKey
RDSACQWTXKSHJT-NSHDSACASA-N
Compound name
N-[3,4-difluoro-2-(2-fluoro-4-iodoanilino)-6-methoxyphenyl]-1-[(2S)-2,3-dihydroxypropyl]cyclopropane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

44
References

9411
Patents

572.009 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.01628 220.1
[M+Na]+ 594.99822 220.3
[M+NH4]+ 590.04282 220.1
[M+K]+ 610.97216 217.4
[M-H]- 571.00172 218.9
[M+Na-2H]- 592.98367 214.0
[M]+ 572.00845 219.8
[M]- 572.00955 219.8
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