PubChemLite - Wx 671 (C32H47N5O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)N1CCN(CC1)C(=O)[C@H](CC2=CC(=CC=C2)/C=N/NO)NS(=O)(=O)C3=C(C=C(C=C3C(C)C)C(C)C)C(C)C

InChI

InChI=1S/C32H47N5O6S/c1-8-43-32(39)37-14-12-36(13-15-37)31(38)29(17-24-10-9-11-25(16-24)20-33-35-40)34-44(41,42)30-27(22(4)5)18-26(21(2)3)19-28(30)23(6)7/h9-11,16,18-23,29,34-35,40H,8,12-15,17H2,1-7H3/b33-20+/t29-/m0/s1

InChIKey

CYCFEEXTLQGJEL-XEOXDSMQSA-N

Compound name

ethyl 4-[(2S)-3-[3-[(E)-(hydroxyhydrazinylidene)methyl]phenyl]-2-[[2,4,6-tri(propan-2-yl)phenyl]sulfonylamino]propanoyl]piperazine-1-carboxylate

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]+	630.33198	247.5
[M+Na]+	652.31392	244.3
[M-H]-	628.31742	251.9
[M+NH4]+	647.35852	244.7
[M+K]+	668.28786	242.3
[M+H-H2O]+	612.32196	236.7
[M+HCOO]-	674.32290	252.6
[M+CH3COO]-	688.33855	274.6
[M+Na-2H]-	650.29937	241.1
[M]+	629.32415	249.7
[M]-	629.32525	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.33198

247.5

[M+Na]+

652.31392

244.3

[M-H]-

628.31742

251.9

[M+NH4]+

647.35852

244.7

[M+K]+

668.28786

242.3

[M+H-H2O]+

612.32196

236.7

[M+HCOO]-

674.32290

252.6

[M+CH3COO]-

688.33855

274.6

[M+Na-2H]-

650.29937

241.1

[M]+

629.32415

249.7

[M]-

629.32525

249.7

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

Wx 671

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe