PubChemLite - Schembl4150629 (C31H38N4O5S2)

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=CC4=C(C=C3)N=C(S4)N)O

InChI

InChI=1S/C31H38N4O5S2/c1-20(2)17-35(42(38,39)24-13-14-25-28(16-24)41-31(32)34-25)18-27(36)26(15-23-11-6-5-7-12-23)33-29(37)19-40-30-21(3)9-8-10-22(30)4/h5-14,16,20,26-27,36H,15,17-19H2,1-4H3,(H2,32,34)(H,33,37)/t26-,27+/m0/s1

InChIKey

IQYSAPWMRYKSOQ-RRPNLBNLSA-N

Compound name

N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2,6-dimethylphenoxy)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]+	611.23561	242.0
[M+Na]+	633.21755	242.7
[M-H]-	609.22105	248.9
[M+NH4]+	628.26215	244.2
[M+K]+	649.19149	238.6
[M+H-H2O]+	593.22559	233.0
[M+HCOO]-	655.22653	249.2
[M+CH3COO]-	669.24218	265.9
[M+Na-2H]-	631.20300	240.8
[M]+	610.22778	248.9
[M]-	610.22888	248.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.23561

242.0

[M+Na]+

633.21755

242.7

[M-H]-

609.22105

248.9

[M+NH4]+

628.26215

244.2

[M+K]+

649.19149

238.6

[M+H-H2O]+

593.22559

233.0

[M+HCOO]-

655.22653

249.2

[M+CH3COO]-

669.24218

265.9

[M+Na-2H]-

631.20300

240.8

[M]+

610.22778

248.9

[M]-

610.22888

248.9

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

Schembl4150629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe