PubChemLite - Schembl11988844 (C26H33N3O6S2)

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=C(C=C3)OC

InChI

InChI=1S/C26H33N3O6S2/c1-19(2)15-29(37(32,33)23-11-9-21(34-3)10-12-23)16-25(30)24(13-20-7-5-4-6-8-20)28-26(31)35-17-22-14-27-18-36-22/h4-12,14,18-19,24-25,30H,13,15-17H2,1-3H3,(H,28,31)/t24-,25+/m0/s1

InChIKey

DTTIZXCTWHEBRO-LOSJGSFVSA-N

Compound name

1,3-thiazol-5-ylmethyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-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]+	548.18838	227.8
[M+Na]+	570.17032	227.4
[M-H]-	546.17382	234.2
[M+NH4]+	565.21492	231.7
[M+K]+	586.14426	224.4
[M+H-H2O]+	530.17836	218.4
[M+HCOO]-	592.17930	235.6
[M+CH3COO]-	606.19495	247.3
[M+Na-2H]-	568.15577	225.7
[M]+	547.18055	234.3
[M]-	547.18165	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.18838

227.8

[M+Na]+

570.17032

227.4

[M-H]-

546.17382

234.2

[M+NH4]+

565.21492

231.7

[M+K]+

586.14426

224.4

[M+H-H2O]+

530.17836

218.4

[M+HCOO]-

592.17930

235.6

[M+CH3COO]-

606.19495

247.3

[M+Na-2H]-

568.15577

225.7

[M]+

547.18055

234.3

[M]-

547.18165

234.3

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

Schembl11988844

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe