PubChemLite - Schembl2576470 (C31H40N2O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O

InChI

InChI=1S/C31H40N2O6S/c1-22(2)19-33(40(36,37)27-16-14-26(38-5)15-17-27)20-29(34)28(18-25-12-7-6-8-13-25)32-30(35)21-39-31-23(3)10-9-11-24(31)4/h6-17,22,28-29,34H,18-21H2,1-5H3,(H,32,35)/t28-,29+/m0/s1

InChIKey

ZSYOFCMRZNNECL-URLMMPGGSA-N

Compound name

2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide

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]+	569.26798	237.4
[M+Na]+	591.24992	236.4
[M-H]-	567.25342	244.9
[M+NH4]+	586.29452	239.6
[M+K]+	607.22386	234.2
[M+H-H2O]+	551.25796	226.2
[M+HCOO]-	613.25890	249.0
[M+CH3COO]-	627.27455	259.3
[M+Na-2H]-	589.23537	233.5
[M]+	568.26015	244.1
[M]-	568.26125	244.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.26798

237.4

[M+Na]+

591.24992

236.4

[M-H]-

567.25342

244.9

[M+NH4]+

586.29452

239.6

[M+K]+

607.22386

234.2

[M+H-H2O]+

551.25796

226.2

[M+HCOO]-

613.25890

249.0

[M+CH3COO]-

627.27455

259.3

[M+Na-2H]-

589.23537

233.5

[M]+

568.26015

244.1

[M]-

568.26125

244.1

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

Schembl2576470

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe