PubChemLite - Chembl133187 (C22H35F3N6O7)

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)CNC(=O)C

InChI

InChI=1S/C22H35F3N6O7/c1-9(2)16(30-15(34)8-27-12(6)32)21(38)31-17(10(3)4)20(37)29-13(7-14(26)33)19(36)28-11(5)18(35)22(23,24)25/h9-11,13,16-17H,7-8H2,1-6H3,(H2,26,33)(H,27,32)(H,28,36)(H,29,37)(H,30,34)(H,31,38)/t11?,13-,16-,17-/m0/s1

InChIKey

KNRWJASFPYLFHQ-BAJBGGCJSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-2-[(2-acetamidoacetyl)amino]-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]+	553.25923	204.6
[M+Na]+	575.24117	223.2
[M-H]-	551.24467	228.3
[M+NH4]+	570.28577	221.7
[M+K]+	591.21511	219.8
[M+H-H2O]+	535.24921	205.3
[M+HCOO]-	597.25015	182.9
[M+CH3COO]-	611.26580	269.3
[M+Na-2H]-	573.22662	202.9
[M]+	552.25140	190.8
[M]-	552.25250	190.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.25923

204.6

[M+Na]+

575.24117

223.2

[M-H]-

551.24467

228.3

[M+NH4]+

570.28577

221.7

[M+K]+

591.21511

219.8

[M+H-H2O]+

535.24921

205.3

[M+HCOO]-

597.25015

182.9

[M+CH3COO]-

611.26580

269.3

[M+Na-2H]-

573.22662

202.9

[M]+

552.25140

190.8

[M]-

552.25250

190.8

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

Chembl133187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe