PubChemLite - Schembl4150097 (C29H34N4O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1O)C(=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/C29H34N4O5S2/c1-18(2)16-33(40(37,38)21-12-13-23-27(15-21)39-29(30)32-23)17-26(35)24(14-20-8-5-4-6-9-20)31-28(36)22-10-7-11-25(34)19(22)3/h4-13,15,18,24,26,34-35H,14,16-17H2,1-3H3,(H2,30,32)(H,31,36)/t24-,26+/m0/s1

InChIKey

QURGINYSJGZQLA-AZGAKELHSA-N

Compound name

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

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	232.6
[M+Na]+	605.18632	233.8
[M-H]-	581.18982	238.6
[M+NH4]+	600.23092	235.3
[M+K]+	621.16026	229.3
[M+H-H2O]+	565.19436	224.3
[M+HCOO]-	627.19530	239.0
[M+CH3COO]-	641.21095	258.7
[M+Na-2H]-	603.17177	232.1
[M]+	582.19655	237.2
[M]-	582.19765	237.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.20438

232.6

[M+Na]+

605.18632

233.8

[M-H]-

581.18982

238.6

[M+NH4]+

600.23092

235.3

[M+K]+

621.16026

229.3

[M+H-H2O]+

565.19436

224.3

[M+HCOO]-

627.19530

239.0

[M+CH3COO]-

641.21095

258.7

[M+Na-2H]-

603.17177

232.1

[M]+

582.19655

237.2

[M]-

582.19765

237.2

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

Schembl4150097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe