PubChemLite - Schembl4154073 (C29H34N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1C(=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/C29H34N4O4S2/c1-19(2)17-33(39(36,37)22-13-14-24-27(16-22)38-29(30)32-24)18-26(34)25(15-21-10-5-4-6-11-21)31-28(35)23-12-8-7-9-20(23)3/h4-14,16,19,25-26,34H,15,17-18H2,1-3H3,(H2,30,32)(H,31,35)/t25-,26+/m0/s1

InChIKey

CLKLZNJAEWTHKB-IZZNHLLZSA-N

Compound name

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]+	567.20943	231.2
[M+Na]+	589.19137	232.7
[M-H]-	565.19487	238.3
[M+NH4]+	584.23597	235.2
[M+K]+	605.16531	227.8
[M+H-H2O]+	549.19941	222.4
[M+HCOO]-	611.20035	238.9
[M+CH3COO]-	625.21600	257.1
[M+Na-2H]-	587.17682	230.8
[M]+	566.20160	235.8
[M]-	566.20270	235.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.20943

231.2

[M+Na]+

589.19137

232.7

[M-H]-

565.19487

238.3

[M+NH4]+

584.23597

235.2

[M+K]+

605.16531

227.8

[M+H-H2O]+

549.19941

222.4

[M+HCOO]-

611.20035

238.9

[M+CH3COO]-

625.21600

257.1

[M+Na-2H]-

587.17682

230.8

[M]+

566.20160

235.8

[M]-

566.20270

235.8

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

Schembl4154073

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe