PubChemLite - Chembl424444 (C19H31F3N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H31F3N4O6/c1-8(2)13(24-11(6)28)18(32)26-14(9(3)4)17(31)25-12(7-27)16(30)23-10(5)15(29)19(20,21)22/h8-10,12-14,27H,7H2,1-6H3,(H,23,30)(H,24,28)(H,25,31)(H,26,32)/t10?,12-,13-,14-/m0/s1

InChIKey

AHKNXRZCLMTOCQ-DRMZMZSTSA-N

Compound name

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

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]+	469.22685	202.4
[M+Na]+	491.20879	217.7
[M-H]-	467.21229	219.2
[M+NH4]+	486.25339	216.3
[M+K]+	507.18273	214.6
[M+H-H2O]+	451.21683	203.2
[M+HCOO]-	513.21777	187.3
[M+CH3COO]-	527.23342	247.1
[M+Na-2H]-	489.19424	198.8
[M]+	468.21902	191.9
[M]-	468.22012	191.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22685

202.4

[M+Na]+

491.20879

217.7

[M-H]-

467.21229

219.2

[M+NH4]+

486.25339

216.3

[M+K]+

507.18273

214.6

[M+H-H2O]+

451.21683

203.2

[M+HCOO]-

513.21777

187.3

[M+CH3COO]-

527.23342

247.1

[M+Na-2H]-

489.19424

198.8

[M]+

468.21902

191.9

[M]-

468.22012

191.9

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

Chembl424444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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