PubChemLite - Odanacatib (C25H27F4N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F

InChI

InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

InChIKey

FWIVDMJALNEADT-SFTDATJTSA-N

Compound name

(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide

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]+	526.17818	208.9
[M+Na]+	548.16012	213.4
[M+NH4]+	543.20472	208.9
[M+K]+	564.13406	206.2
[M-H]-	524.16362	204.1
[M+Na-2H]-	546.14557	211.6
[M]+	525.17035	208.4
[M]-	525.17145	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.17818

208.9

[M+Na]+

548.16012

213.4

[M+NH4]+

543.20472

208.9

[M+K]+

564.13406

206.2

[M-H]-

524.16362

204.1

[M+Na-2H]-

546.14557

211.6

[M]+

525.17035

208.4

[M]-

525.17145

208.4

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

Odanacatib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe