PubChemLite - Danicopan (C26H23BrFN7O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	580.11025	223.2
[M+Na]+	602.09219	232.8
[M-H]-	578.09569	232.3
[M+NH4]+	597.13679	227.0
[M+K]+	618.06613	219.9
[M+H-H2O]+	562.10023	217.8
[M+HCOO]-	624.10117	234.1
[M+CH3COO]-	638.11682	230.8
[M+Na-2H]-	600.07764	219.6
[M]+	579.10242	242.5
[M]-	579.10352	242.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.11025

223.2

[M+Na]+

602.09219

232.8

[M-H]-

578.09569

232.3

[M+NH4]+

597.13679

227.0

[M+K]+

618.06613

219.9

[M+H-H2O]+

562.10023

217.8

[M+HCOO]-

624.10117

234.1

[M+CH3COO]-

638.11682

230.8

[M+Na-2H]-

600.07764

219.6

[M]+

579.10242

242.5

[M]-

579.10352

242.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Danicopan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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