PubChemLite - Schembl12156763 (C26H31N3O7S2)

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)OCO4

InChI

InChI=1S/C26H31N3O7S2/c1-18(2)13-29(38(32,33)21-8-9-24-25(11-21)36-17-35-24)14-23(30)22(10-19-6-4-3-5-7-19)28-26(31)34-15-20-12-27-16-37-20/h3-9,11-12,16,18,22-23,30H,10,13-15,17H2,1-2H3,(H,28,31)/t22-,23+/m0/s1

InChIKey

FOWNXJWRQOAMIV-XZOQPEGZSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-4-[1,3-benzodioxol-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]+	562.16762	229.3
[M+Na]+	584.14956	229.7
[M-H]-	560.15306	238.5
[M+NH4]+	579.19416	233.1
[M+K]+	600.12350	230.5
[M+H-H2O]+	544.15760	223.3
[M+HCOO]-	606.15854	235.9
[M+CH3COO]-	620.17419	248.5
[M+Na-2H]-	582.13501	228.9
[M]+	561.15979	237.3
[M]-	561.16089	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.16762

229.3

[M+Na]+

584.14956

229.7

[M-H]-

560.15306

238.5

[M+NH4]+

579.19416

233.1

[M+K]+

600.12350

230.5

[M+H-H2O]+

544.15760

223.3

[M+HCOO]-

606.15854

235.9

[M+CH3COO]-

620.17419

248.5

[M+Na-2H]-

582.13501

228.9

[M]+

561.15979

237.3

[M]-

561.16089

237.3

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

Schembl12156763

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe