PubChemLite - Schembl4150120 (C26H31N5O5S3)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CS2)O)S(=O)(=O)C3=CC4=C(C=C3)N=C(S4)N

InChI

InChI=1S/C26H31N5O5S3/c1-17(2)13-31(39(34,35)20-8-9-21-24(11-20)38-25(27)29-21)14-23(32)22(10-18-6-4-3-5-7-18)30-26(33)36-15-19-12-28-16-37-19/h3-9,11-12,16-17,22-23,32H,10,13-15H2,1-2H3,(H2,27,29)(H,30,33)/t22-,23+/m0/s1

InChIKey

YURBBVKCSSFZHX-XZOQPEGZSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(2-amino-1,3-benzothiazol-6-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]+	590.15602	230.3
[M+Na]+	612.13796	232.4
[M-H]-	588.14146	236.2
[M+NH4]+	607.18256	234.3
[M+K]+	628.11190	227.7
[M+H-H2O]+	572.14600	224.0
[M+HCOO]-	634.14694	234.1
[M+CH3COO]-	648.16259	254.1
[M+Na-2H]-	610.12341	231.8
[M]+	589.14819	236.2
[M]-	589.14929	236.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.15602

230.3

[M+Na]+

612.13796

232.4

[M-H]-

588.14146

236.2

[M+NH4]+

607.18256

234.3

[M+K]+

628.11190

227.7

[M+H-H2O]+

572.14600

224.0

[M+HCOO]-

634.14694

234.1

[M+CH3COO]-

648.16259

254.1

[M+Na-2H]-

610.12341

231.8

[M]+

589.14819

236.2

[M]-

589.14929

236.2

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

Schembl4150120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe