PubChemLite - Schembl12156751 (C29H34N4O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=CC4=C3SC(=N4)N

InChI

InChI=1S/C29H34N4O5S2/c1-20(2)17-33(40(36,37)26-15-9-14-23-27(26)39-28(30)31-23)18-25(34)24(16-21-10-5-3-6-11-21)32-29(35)38-19-22-12-7-4-8-13-22/h3-15,20,24-25,34H,16-19H2,1-2H3,(H2,30,31)(H,32,35)/t24-,25+/m0/s1

InChIKey

WADKQPYYNJRBTG-LOSJGSFVSA-N

Compound name

benzyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-7-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]+	583.20438	233.0
[M+Na]+	605.18632	233.4
[M-H]-	581.18982	239.7
[M+NH4]+	600.23092	236.0
[M+K]+	621.16026	229.3
[M+H-H2O]+	565.19436	224.0
[M+HCOO]-	627.19530	241.1
[M+CH3COO]-	641.21095	257.2
[M+Na-2H]-	603.17177	233.9
[M]+	582.19655	238.3
[M]-	582.19765	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.20438

233.0

[M+Na]+

605.18632

233.4

[M-H]-

581.18982

239.7

[M+NH4]+

600.23092

236.0

[M+K]+

621.16026

229.3

[M+H-H2O]+

565.19436

224.0

[M+HCOO]-

627.19530

241.1

[M+CH3COO]-

641.21095

257.2

[M+Na-2H]-

603.17177

233.9

[M]+

582.19655

238.3

[M]-

582.19765

238.3

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

Schembl12156751

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe