PubChemLite - Cathepsin s inhibitor (C24H28N2O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)C=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C24H28N2O5/c1-17(2)13-20(22(28)15-27)25-23(29)21(14-18-9-5-3-6-10-18)26-24(30)31-16-19-11-7-4-8-12-19/h3-12,15,17,20-21H,13-14,16H2,1-2H3,(H,25,29)(H,26,30)/t20-,21-/m0/s1

InChIKey

RVTIOCDDGYOMLF-SFTDATJTSA-N

Compound name

benzyl N-[(2S)-1-[[(3S)-5-methyl-1,2-dioxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

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]+	425.20711	204.9
[M+Na]+	447.18905	204.2
[M-H]-	423.19255	209.6
[M+NH4]+	442.23365	212.5
[M+K]+	463.16299	202.5
[M+H-H2O]+	407.19709	194.9
[M+HCOO]-	469.19803	223.6
[M+CH3COO]-	483.21368	232.3
[M+Na-2H]-	445.17450	201.6
[M]+	424.19928	206.2
[M]-	424.20038	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20711

204.9

[M+Na]+

447.18905

204.2

[M-H]-

423.19255

209.6

[M+NH4]+

442.23365

212.5

[M+K]+

463.16299

202.5

[M+H-H2O]+

407.19709

194.9

[M+HCOO]-

469.19803

223.6

[M+CH3COO]-

483.21368

232.3

[M+Na-2H]-

445.17450

201.6

[M]+

424.19928

206.2

[M]-

424.20038

206.2

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

Cathepsin s inhibitor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe