CID 156473463

B-raf in 2

Structural Information

Molecular Formula
C20H17F2N5O4S
SMILES
CN1C=NC2=C(C1=O)C=C(C=C2)OC3=C(C=CC(=C3C#N)NS(=O)(=O)N4CC[C@H](C4)F)F
InChI
InChI=1S/C20H17F2N5O4S/c1-26-11-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-7-6-12(21)10-27/h2-5,8,11-12,25H,6-7,10H2,1H3/t12-/m1/s1
InChIKey
ZUXPFTYMSHPRQX-GFCCVEGCSA-N
Compound name
(3R)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

461.09692 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.10420 201.7
[M+Na]+ 484.08614 212.1
[M+NH4]+ 479.13074 202.0
[M+K]+ 500.06008 203.4
[M-H]- 460.08964 194.3
[M+Na-2H]- 482.07159 203.1
[M]+ 461.09637 200.4
[M]- 461.09747 200.4
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