PubChemLite - Schembl8350347 (C33H40N4O5S)

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)C4=CC=NN4)O

InChI

InChI=1S/C33H40N4O5S/c1-23(2)20-37(43(40,41)28-15-13-27(14-16-28)29-17-18-34-36-29)21-31(38)30(19-26-11-6-5-7-12-26)35-32(39)22-42-33-24(3)9-8-10-25(33)4/h5-18,23,30-31,38H,19-22H2,1-4H3,(H,34,36)(H,35,39)/t30-,31+/m0/s1

InChIKey

PEHMMWQGWFNYMI-IOWSJCHKSA-N

Compound name

2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[2-methylpropyl-[4-(1H-pyrazol-5-yl)phenyl]sulfonylamino]-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]+	605.27918	242.3
[M+Na]+	627.26112	241.2
[M-H]-	603.26462	250.0
[M+NH4]+	622.30572	241.4
[M+K]+	643.23506	237.1
[M+H-H2O]+	587.26916	231.2
[M+HCOO]-	649.27010	251.4
[M+CH3COO]-	663.28575	261.6
[M+Na-2H]-	625.24657	238.2
[M]+	604.27135	245.9
[M]-	604.27245	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.27918

242.3

[M+Na]+

627.26112

241.2

[M-H]-

603.26462

250.0

[M+NH4]+

622.30572

241.4

[M+K]+

643.23506

237.1

[M+H-H2O]+

587.26916

231.2

[M+HCOO]-

649.27010

251.4

[M+CH3COO]-

663.28575

261.6

[M+Na-2H]-

625.24657

238.2

[M]+

604.27135

245.9

[M]-

604.27245

245.9

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

Schembl8350347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe