PubChemLite - Chembl336952 (C19H31F3N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H31F3N4O5/c1-8(2)13(25-12(7)27)18(31)26-14(9(3)4)17(30)24-11(6)16(29)23-10(5)15(28)19(20,21)22/h8-11,13-14H,1-7H3,(H,23,29)(H,24,30)(H,25,27)(H,26,31)/t10?,11-,13-,14-/m0/s1

InChIKey

HUBFXRFBCOZGKG-SGOWSBBBSA-N

Compound name

(2S)-2-acetamido-3-methyl-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[(4,4,4-trifluoro-3-oxobutan-2-yl)amino]propan-2-yl]amino]butan-2-yl]butanamide

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]+	453.23192	202.4
[M+Na]+	475.21386	219.2
[M-H]-	451.21736	219.3
[M+NH4]+	470.25846	217.9
[M+K]+	491.18780	216.1
[M+H-H2O]+	435.22190	204.2
[M+HCOO]-	497.22284	189.0
[M+CH3COO]-	511.23849	246.9
[M+Na-2H]-	473.19931	199.8
[M]+	452.22409	192.9
[M]-	452.22519	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.23192

202.4

[M+Na]+

475.21386

219.2

[M-H]-

451.21736

219.3

[M+NH4]+

470.25846

217.9

[M+K]+

491.18780

216.1

[M+H-H2O]+

435.22190

204.2

[M+HCOO]-

497.22284

189.0

[M+CH3COO]-

511.23849

246.9

[M+Na-2H]-

473.19931

199.8

[M]+

452.22409

192.9

[M]-

452.22519

192.9

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

Chembl336952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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