PubChemLite - Chembl337683 (C20H34F3N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H34F3N5O5/c1-11(16(31)20(21,22)23)24-17(32)12(9-14(30)28(7)8)25-18(33)15(19(2,3)4)26-13(29)10-27(5)6/h11-12,15H,9-10H2,1-8H3,(H,24,32)(H,25,33)(H,26,29)/t11?,12-,15+/m0/s1

InChIKey

GPOXDMVZFSDWFS-WQKBPTQTSA-N

Compound name

(2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]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]+	482.25848	207.9
[M+Na]+	504.24042	226.9
[M-H]-	480.24392	228.7
[M+NH4]+	499.28502	227.0
[M+K]+	520.21436	223.9
[M+H-H2O]+	464.24846	208.9
[M+HCOO]-	526.24940	198.9
[M+CH3COO]-	540.26505	257.7
[M+Na-2H]-	502.22587	206.2
[M]+	481.25065	200.3
[M]-	481.25175	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.25848

207.9

[M+Na]+

504.24042

226.9

[M-H]-

480.24392

228.7

[M+NH4]+

499.28502

227.0

[M+K]+

520.21436

223.9

[M+H-H2O]+

464.24846

208.9

[M+HCOO]-

526.24940

198.9

[M+CH3COO]-

540.26505

257.7

[M+Na-2H]-

502.22587

206.2

[M]+

481.25065

200.3

[M]-

481.25175

200.3

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

Chembl337683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe