CID 118323590

Danicopan

Structural Information

Molecular Formula
C26H23BrFN7O3
SMILES
CC1=NC=C(C=N1)C2=CC3=C(C=C2)N(N=C3C(=O)C)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F
InChI
InChI=1S/C26H23BrFN7O3/c1-14(36)25-19-8-16(17-10-29-15(2)30-11-17)6-7-20(19)35(33-25)13-24(37)34-12-18(28)9-21(34)26(38)32-23-5-3-4-22(27)31-23/h3-8,10-11,18,21H,9,12-13H2,1-2H3,(H,31,32,38)/t18-,21+/m1/s1
InChIKey
PIBARDGJJAGJAJ-NQIIRXRSSA-N
Compound name
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromopyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

13
References

321
Patents

579.10297 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 580.11025 232.6
[M+Na]+ 602.09219 235.3
[M+NH4]+ 597.13679 231.7
[M+K]+ 618.06613 238.6
[M-H]- 578.09569 233.0
[M+Na-2H]- 600.07764 233.6
[M]+ 579.10242 231.6
[M]- 579.10352 231.6
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