PubChemLite - Afimetoran (C26H32N6O)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=NC=NN2C=C1C3=C(C4=C(N3)C=CC(=C4)C5CCN(CC5)CC(=O)N)C(C)C)C

InChI

InChI=1S/C26H32N6O/c1-15(2)24-20-11-19(18-7-9-31(10-8-18)13-23(27)33)5-6-22(20)30-25(24)21-12-32-26(28-14-29-32)17(4)16(21)3/h5-6,11-12,14-15,18,30H,7-10,13H2,1-4H3,(H2,27,33)

InChIKey

SNFVHLQYHFQOEP-UHFFFAOYSA-N

Compound name

2-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-indol-5-yl]piperidin-1-yl]acetamide

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]+	445.27104	213.2
[M+Na]+	467.25298	221.1
[M-H]-	443.25648	218.1
[M+NH4]+	462.29758	220.2
[M+K]+	483.22692	212.6
[M+H-H2O]+	427.26102	202.2
[M+HCOO]-	489.26196	224.7
[M+CH3COO]-	503.27761	219.8
[M+Na-2H]-	465.23843	207.9
[M]+	444.26321	213.1
[M]-	444.26431	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.27104

213.2

[M+Na]+

467.25298

221.1

[M-H]-

443.25648

218.1

[M+NH4]+

462.29758

220.2

[M+K]+

483.22692

212.6

[M+H-H2O]+

427.26102

202.2

[M+HCOO]-

489.26196

224.7

[M+CH3COO]-

503.27761

219.8

[M+Na-2H]-

465.23843

207.9

[M]+

444.26321

213.1

[M]-

444.26431

213.1

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

Afimetoran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe