CID 118045847

Rineterkib

Structural Information

Molecular Formula
C26H27BrF3N5O2
SMILES
CNC[C@H](C1=CC(=CC(=C1)Br)F)NC(=O)C2=C(C=C(C=C2)C3=NC(=CN=C3N)[C@H]4CC[C@@H]([C@H](C4)F)O)F
InChI
InChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21+,23-/m0/s1
InChIKey
YFCIFWOJYYFDQP-PTWZRHHISA-N
Compound name
4-[3-amino-6-[(1S,3S,4S)-3-fluoro-4-hydroxycyclohexyl]pyrazin-2-yl]-N-[(1S)-1-(3-bromo-5-fluorophenyl)-2-(methylamino)ethyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

28808
Patents

577.13 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.13728 229.7
[M+Na]+ 600.11922 229.8
[M+NH4]+ 595.16382 229.2
[M+K]+ 616.09316 228.8
[M-H]- 576.12272 230.6
[M+Na-2H]- 598.10467 230.1
[M]+ 577.12945 228.4
[M]- 577.13055 228.4
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