PubChemLite - Schembl2582574 (C29H34N4O5S2)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C2=CC3=C(C=C2)N=C(S3)N)O)S(=O)(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C29H34N4O5S2/c1-19(2)17-33(40(36,37)23-12-10-22(38-3)11-13-23)18-26(34)25(15-20-7-5-4-6-8-20)31-28(35)21-9-14-24-27(16-21)39-29(30)32-24/h4-14,16,19,25-26,34H,15,17-18H2,1-3H3,(H2,30,32)(H,31,35)/t25-,26+/m0/s1

InChIKey

FLFPEYASYUAINB-IZZNHLLZSA-N

Compound name

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

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	233.6
[M+Na]+	605.18632	234.6
[M-H]-	581.18982	240.7
[M+NH4]+	600.23092	236.8
[M+K]+	621.16026	230.6
[M+H-H2O]+	565.19436	224.7
[M+HCOO]-	627.19530	241.5
[M+CH3COO]-	641.21095	259.2
[M+Na-2H]-	603.17177	233.8
[M]+	582.19655	239.5
[M]-	582.19765	239.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.20438

233.6

[M+Na]+

605.18632

234.6

[M-H]-

581.18982

240.7

[M+NH4]+

600.23092

236.8

[M+K]+

621.16026

230.6

[M+H-H2O]+

565.19436

224.7

[M+HCOO]-

627.19530

241.5

[M+CH3COO]-

641.21095

259.2

[M+Na-2H]-

603.17177

233.8

[M]+

582.19655

239.5

[M]-

582.19765

239.5

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

Schembl2582574

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe