PubChemLite - Birelentinib (C23H21F2N5O3)

Structural Information

Molecular Formula

SMILES

C1C[C@H](OC[C@@H]1C2=NC(=C3N2N=CN=C3N)C4=CC=C(C=C4)OC5=C(C(=CC=C5)F)F)CO

InChI

InChI=1S/C23H21F2N5O3/c24-17-2-1-3-18(19(17)25)33-15-7-4-13(5-8-15)20-21-22(26)27-12-28-30(21)23(29-20)14-6-9-16(10-31)32-11-14/h1-5,7-8,12,14,16,31H,6,9-11H2,(H2,26,27,28)/t14-,16+/m1/s1

InChIKey

NQJKXHPWHYRGST-ZBFHGGJFSA-N

Compound name

[(2S,5S)-5-[4-amino-5-[4-(2,3-difluorophenoxy)phenyl]imidazo[5,1-f][1,2,4]triazin-7-yl]oxan-2-yl]methanol

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]+	454.16853	209.0
[M+Na]+	476.15047	218.1
[M-H]-	452.15397	214.7
[M+NH4]+	471.19507	212.1
[M+K]+	492.12441	210.6
[M+H-H2O]+	436.15851	194.4
[M+HCOO]-	498.15945	221.0
[M+CH3COO]-	512.17510	215.8
[M+Na-2H]-	474.13592	208.0
[M]+	453.16070	206.9
[M]-	453.16180	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.16853

209.0

[M+Na]+

476.15047

218.1

[M-H]-

452.15397

214.7

[M+NH4]+

471.19507

212.1

[M+K]+

492.12441

210.6

[M+H-H2O]+

436.15851

194.4

[M+HCOO]-

498.15945

221.0

[M+CH3COO]-

512.17510

215.8

[M+Na-2H]-

474.13592

208.0

[M]+

453.16070

206.9

[M]-

453.16180

206.9

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

Birelentinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe