PubChemLite - Calpain inhibitor ii (C19H35N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C

InChI

InChI=1S/C19H35N3O4S/c1-12(2)9-16(20-14(5)24)19(26)22-17(10-13(3)4)18(25)21-15(11-23)7-8-27-6/h11-13,15-17H,7-10H2,1-6H3,(H,20,24)(H,21,25)(H,22,26)/t15-,16-,17-/m0/s1

InChIKey

RJWLAIMXRBDUMH-ULQDDVLXSA-N

Compound name

(2S)-2-acetamido-4-methyl-N-[(2S)-4-methyl-1-[[(2S)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]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]+	402.24211	203.8
[M+Na]+	424.22405	201.5
[M-H]-	400.22755	201.6
[M+NH4]+	419.26865	226.2
[M+K]+	440.19799	200.9
[M+H-H2O]+	384.23209	195.5
[M+HCOO]-	446.23303	210.2
[M+CH3COO]-	460.24868	234.2
[M+Na-2H]-	422.20950	193.9
[M]+	401.23428	206.9
[M]-	401.23538	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.24211

203.8

[M+Na]+

424.22405

201.5

[M-H]-

400.22755

201.6

[M+NH4]+

419.26865

226.2

[M+K]+

440.19799

200.9

[M+H-H2O]+

384.23209

195.5

[M+HCOO]-

446.23303

210.2

[M+CH3COO]-

460.24868

234.2

[M+Na-2H]-

422.20950

193.9

[M]+

401.23428

206.9

[M]-

401.23538

206.9

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

Calpain inhibitor ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe