PubChemLite - Ctx-712 (C19H17FN8O2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(N1CC3=NN=C(O3)[C@@H](C)F)C=C(C=N2)C4=C5C(=NC=NN5C=C4)OC

InChI

InChI=1S/C19H17FN8O2/c1-10(20)18-26-25-15(30-18)8-27-11(2)24-17-14(27)6-12(7-21-17)13-4-5-28-16(13)19(29-3)22-9-23-28/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1

InChIKey

OENNTZBJPRRGFL-SNVBAGLBSA-N

Compound name

2-[(1R)-1-fluoroethyl]-5-[[6-(4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]-1,3,4-oxadiazole

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]+	409.15312	191.7
[M+Na]+	431.13506	207.4
[M+NH4]+	426.17966	195.6
[M+K]+	447.10900	208.0
[M-H]-	407.13856	193.4
[M+Na-2H]-	429.12051	197.3
[M]+	408.14529	194.4
[M]-	408.14639	194.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

409.15312

191.7

[M+Na]+

431.13506

207.4

[M+NH4]+

426.17966

195.6

[M+K]+

447.10900

208.0

[M-H]-

407.13856

193.4

[M+Na-2H]-

429.12051

197.3

[M]+

408.14529

194.4

[M]-

408.14639

194.4

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

Ctx-712

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe