PubChemLite - Schembl4150894 (C29H35N5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1N)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/C29H35N5O4S2/c1-18(2)16-34(40(37,38)21-12-13-24-27(15-21)39-29(31)33-24)17-26(35)25(14-20-8-5-4-6-9-20)32-28(36)22-10-7-11-23(30)19(22)3/h4-13,15,18,25-26,35H,14,16-17,30H2,1-3H3,(H2,31,33)(H,32,36)/t25-,26+/m0/s1

InChIKey

GRTPJCAIAAWSPT-IZZNHLLZSA-N

Compound name

3-amino-N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-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]+	582.22038	232.7
[M+Na]+	604.20232	233.9
[M-H]-	580.20582	239.4
[M+NH4]+	599.24692	235.7
[M+K]+	620.17626	229.1
[M+H-H2O]+	564.21036	223.9
[M+HCOO]-	626.21130	240.6
[M+CH3COO]-	640.22695	263.3
[M+Na-2H]-	602.18777	232.3
[M]+	581.21255	236.1
[M]-	581.21365	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.22038

232.7

[M+Na]+

604.20232

233.9

[M-H]-

580.20582

239.4

[M+NH4]+

599.24692

235.7

[M+K]+

620.17626

229.1

[M+H-H2O]+

564.21036

223.9

[M+HCOO]-

626.21130

240.6

[M+CH3COO]-

640.22695

263.3

[M+Na-2H]-

602.18777

232.3

[M]+

581.21255

236.1

[M]-

581.21365

236.1

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

Schembl4150894

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe