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

28809
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 232.9
[M+Na]+ 600.11922 238.7
[M-H]- 576.12272 238.7
[M+NH4]+ 595.16382 235.7
[M+K]+ 616.09316 223.6
[M+H-H2O]+ 560.12726 223.8
[M+HCOO]- 622.12820 242.3
[M+CH3COO]- 636.14385 256.1
[M+Na-2H]- 598.10467 227.9
[M]+ 577.12945 242.4
[M]- 577.13055 242.4
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