PubChemLite - Schembl4158149 (C28H33N5O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N

InChI

InChI=1S/C28H33N5O5S2/c1-19(2)16-33(40(36,37)22-10-11-23-26(14-22)39-27(29)31-23)17-25(34)24(13-20-7-4-3-5-8-20)32-28(35)38-18-21-9-6-12-30-15-21/h3-12,14-15,19,24-25,34H,13,16-18H2,1-2H3,(H2,29,31)(H,32,35)/t24-,25+/m0/s1

InChIKey

PDQPSWFZUIXGPO-LOSJGSFVSA-N

Compound name

pyridin-3-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

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]+	584.19958	230.3
[M+Na]+	606.18152	231.2
[M-H]-	582.18502	236.3
[M+NH4]+	601.22612	232.1
[M+K]+	622.15546	227.1
[M+H-H2O]+	566.18956	221.2
[M+HCOO]-	628.19050	237.7
[M+CH3COO]-	642.20615	257.0
[M+Na-2H]-	604.16697	232.1
[M]+	583.19175	235.8
[M]-	583.19285	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.19958

230.3

[M+Na]+

606.18152

231.2

[M-H]-

582.18502

236.3

[M+NH4]+

601.22612

232.1

[M+K]+

622.15546

227.1

[M+H-H2O]+

566.18956

221.2

[M+HCOO]-

628.19050

237.7

[M+CH3COO]-

642.20615

257.0

[M+Na-2H]-

604.16697

232.1

[M]+

583.19175

235.8

[M]-

583.19285

235.8

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

Schembl4158149

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe