PubChemLite - Chembl422084 (C20H32F3N5O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H32F3N5O6/c1-8(2)14(26-11(6)29)19(34)28-15(9(3)4)18(33)27-12(7-13(24)30)17(32)25-10(5)16(31)20(21,22)23/h8-10,12,14-15H,7H2,1-6H3,(H2,24,30)(H,25,32)(H,26,29)(H,27,33)(H,28,34)/t10?,12-,14-,15-/m0/s1

InChIKey

ZKQWWXIFUZTGEM-ZRZIZSTPSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-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]+	496.23775	200.0
[M+Na]+	518.21969	217.7
[M-H]-	494.22319	220.3
[M+NH4]+	513.26429	215.9
[M+K]+	534.19363	214.2
[M+H-H2O]+	478.22773	201.1
[M+HCOO]-	540.22867	182.2
[M+CH3COO]-	554.24432	257.0
[M+Na-2H]-	516.20514	198.0
[M]+	495.22992	187.7
[M]-	495.23102	187.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.23775

200.0

[M+Na]+

518.21969

217.7

[M-H]-

494.22319

220.3

[M+NH4]+

513.26429

215.9

[M+K]+

534.19363

214.2

[M+H-H2O]+

478.22773

201.1

[M+HCOO]-

540.22867

182.2

[M+CH3COO]-

554.24432

257.0

[M+Na-2H]-

516.20514

198.0

[M]+

495.22992

187.7

[M]-

495.23102

187.7

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

Chembl422084

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe