PubChemLite - Schembl12156758 (C27H33N3O6S2)

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)OCC4

InChI

InChI=1S/C27H33N3O6S2/c1-19(2)15-30(38(33,34)23-8-9-26-21(13-23)10-11-35-26)16-25(31)24(12-20-6-4-3-5-7-20)29-27(32)36-17-22-14-28-18-37-22/h3-9,13-14,18-19,24-25,31H,10-12,15-17H2,1-2H3,(H,29,32)/t24-,25+/m0/s1

InChIKey

XRBWSIGDJZDJLG-LOSJGSFVSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[2,3-dihydro-1-benzofuran-5-ylsulfonyl(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]+	560.18838	230.1
[M+Na]+	582.17032	230.2
[M-H]-	558.17382	238.5
[M+NH4]+	577.21492	235.4
[M+K]+	598.14426	229.2
[M+H-H2O]+	542.17836	223.7
[M+HCOO]-	604.17930	236.8
[M+CH3COO]-	618.19495	248.6
[M+Na-2H]-	580.15577	228.6
[M]+	559.18055	236.8
[M]-	559.18165	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.18838

230.1

[M+Na]+

582.17032

230.2

[M-H]-

558.17382

238.5

[M+NH4]+

577.21492

235.4

[M+K]+

598.14426

229.2

[M+H-H2O]+

542.17836

223.7

[M+HCOO]-

604.17930

236.8

[M+CH3COO]-

618.19495

248.6

[M+Na-2H]-

580.15577

228.6

[M]+

559.18055

236.8

[M]-

559.18165

236.8

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

Schembl12156758

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe