PubChemLite - Schembl7423261 (C32H38F2N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(CCC2=CC=CC=C2)(F)F)NC(=O)CNS(=O)(=O)CCC3=CC=CC=N3

InChI

InChI=1S/C32H38F2N4O5S/c1-23(2)29(38-28(39)22-36-44(42,43)20-17-26-15-9-10-19-35-26)31(41)37-27(21-25-13-7-4-8-14-25)30(40)32(33,34)18-16-24-11-5-3-6-12-24/h3-15,19,23,27,29,36H,16-18,20-22H2,1-2H3,(H,37,41)(H,38,39)/t27-,29-/m0/s1

InChIKey

COOGWJNEOGYSAD-YTMVLYRLSA-N

Compound name

(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[2-(2-pyridin-2-ylethylsulfonylamino)acetyl]amino]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]+	629.26038	243.3
[M+Na]+	651.24232	239.4
[M-H]-	627.24582	245.7
[M+NH4]+	646.28692	240.5
[M+K]+	667.21626	235.4
[M+H-H2O]+	611.25036	230.0
[M+HCOO]-	673.25130	250.1
[M+CH3COO]-	687.26695	267.8
[M+Na-2H]-	649.22777	242.1
[M]+	628.25255	242.9
[M]-	628.25365	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

629.26038

243.3

[M+Na]+

651.24232

239.4

[M-H]-

627.24582

245.7

[M+NH4]+

646.28692

240.5

[M+K]+

667.21626

235.4

[M+H-H2O]+

611.25036

230.0

[M+HCOO]-

673.25130

250.1

[M+CH3COO]-

687.26695

267.8

[M+Na-2H]-

649.22777

242.1

[M]+

628.25255

242.9

[M]-

628.25365

242.9

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

Schembl7423261

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe