PubChemLite - Chembl133870 (C23H38F3N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H38F3N5O6/c1-11(2)16(28-13(4)32)20(36)30-17(22(5,6)7)21(37)29-14(10-15(33)31(8)9)19(35)27-12(3)18(34)23(24,25)26/h11-12,14,16-17H,10H2,1-9H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)/t12?,14-,16-,17+/m0/s1

InChIKey

JKDYLCSAVVWVSX-RYLNMFRWSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butanediamide

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]+	538.28468	211.3
[M+Na]+	560.26662	229.6
[M-H]-	536.27012	234.2
[M+NH4]+	555.31122	231.9
[M+K]+	576.24056	228.6
[M+H-H2O]+	520.27466	212.2
[M+HCOO]-	582.27560	195.8
[M+CH3COO]-	596.29125	266.2
[M+Na-2H]-	558.25207	209.5
[M]+	537.27685	203.1
[M]-	537.27795	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.28468

211.3

[M+Na]+

560.26662

229.6

[M-H]-

536.27012

234.2

[M+NH4]+

555.31122

231.9

[M+K]+

576.24056

228.6

[M+H-H2O]+

520.27466

212.2

[M+HCOO]-

582.27560

195.8

[M+CH3COO]-

596.29125

266.2

[M+Na-2H]-

558.25207

209.5

[M]+

537.27685

203.1

[M]-

537.27795

203.1

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

Chembl133870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe