PubChemLite - Schembl12156749 (C25H32N4O5S2)

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=CC=CC(=C3)N

InChI

InChI=1S/C25H32N4O5S2/c1-18(2)14-29(36(32,33)22-10-6-9-20(26)12-22)15-24(30)23(11-19-7-4-3-5-8-19)28-25(31)34-16-21-13-27-17-35-21/h3-10,12-13,17-18,23-24,30H,11,14-16,26H2,1-2H3,(H,28,31)/t23-,24+/m0/s1

InChIKey

PXSNYEIMGATBFF-BJKOFHAPSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[(3-aminophenyl)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]+	533.18868	222.5
[M+Na]+	555.17062	222.0
[M-H]-	531.17412	228.5
[M+NH4]+	550.21522	226.6
[M+K]+	571.14456	218.2
[M+H-H2O]+	515.17866	213.2
[M+HCOO]-	577.17960	230.8
[M+CH3COO]-	591.19525	247.3
[M+Na-2H]-	553.15607	220.9
[M]+	532.18085	225.8
[M]-	532.18195	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.18868

222.5

[M+Na]+

555.17062

222.0

[M-H]-

531.17412

228.5

[M+NH4]+

550.21522

226.6

[M+K]+

571.14456

218.2

[M+H-H2O]+

515.17866

213.2

[M+HCOO]-

577.17960

230.8

[M+CH3COO]-

591.19525

247.3

[M+Na-2H]-

553.15607

220.9

[M]+

532.18085

225.8

[M]-

532.18195

225.8

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

Schembl12156749

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe