PubChemLite - Chembl133852 (C18H29F3N4O5)

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)C

InChI

InChI=1S/C18H29F3N4O5/c1-9(14(28)18(19,20)21)22-15(29)11(8-12(27)25(6)7)24-16(30)13(17(3,4)5)23-10(2)26/h9,11,13H,8H2,1-7H3,(H,22,29)(H,23,26)(H,24,30)/t9?,11-,13+/m0/s1

InChIKey

AGTVEWMUFIDICN-DALSCRRLSA-N

Compound name

(2S)-2-[[(2S)-2-acetamido-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]+	439.21628	198.5
[M+Na]+	461.19822	215.6
[M-H]-	437.20172	216.3
[M+NH4]+	456.24282	214.9
[M+K]+	477.17216	212.1
[M+H-H2O]+	421.20626	198.9
[M+HCOO]-	483.20720	192.8
[M+CH3COO]-	497.22285	243.9
[M+Na-2H]-	459.18367	196.3
[M]+	438.20845	191.8
[M]-	438.20955	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21628

198.5

[M+Na]+

461.19822

215.6

[M-H]-

437.20172

216.3

[M+NH4]+

456.24282

214.9

[M+K]+

477.17216

212.1

[M+H-H2O]+

421.20626

198.9

[M+HCOO]-

483.20720

192.8

[M+CH3COO]-

497.22285

243.9

[M+Na-2H]-

459.18367

196.3

[M]+

438.20845

191.8

[M]-

438.20955

191.8

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

Chembl133852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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