Cathepsin inhibitor 2 (C19H21F6N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H21F6N3O/c1-2-7-18(21,22)10-14(16(29)28-17(11-26)8-9-17)27-15(19(23,24)25)12-3-5-13(20)6-4-12/h3-6,14-15,27H,2,7-10H2,1H3,(H,28,29)/t14-,15-/m0/s1

InChIKey

SPJXTKFUGDUWFY-GJZGRUSLSA-N

Compound name

(2S)-N-(1-cyanocyclopropyl)-4,4-difluoro-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]heptanamide

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]+	422.166146	176.3
[M+Na]+	444.148088	187.1
[M-H]-	420.151594	176.2
[M+NH4]+	439.192693	183.5
[M+K]+	460.122028	179.5
[M+H-H2O]+	404.156130	162.2
[M+HCOO]-	466.157071	187.5
[M+CH3COO]-	480.172721	238.6
[M+Na-2H]-	442.133536	178.2
[M]+	421.15832142	168.1
[M]-	421.15941858	168.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.166146

176.3

[M+Na]+

444.148088

187.1

[M-H]-

420.151594

176.2

[M+NH4]+

439.192693

183.5

[M+K]+

460.122028

179.5

[M+H-H2O]+

404.156130

162.2

[M+HCOO]-

466.157071

187.5

[M+CH3COO]-

480.172721

238.6

[M+Na-2H]-

442.133536

178.2

[M]+

421.15832142

168.1

[M]-

421.15941858

168.1

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

Cathepsin inhibitor 2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe