PubChemLite - Schembl6296442 (C28H34N2O5S3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC(=C(C(=O)O1)SC2=CC3=C(C=C2C(C)(C)C)N=C(S3)NS(=O)(=O)C)O)CCC4=CC=CC=C4

InChI

InChI=1S/C28H34N2O5S3/c1-17(2)28(13-12-18-10-8-7-9-11-18)16-21(31)24(25(32)35-28)36-22-15-23-20(14-19(22)27(3,4)5)29-26(37-23)30-38(6,33)34/h7-11,14-15,17,31H,12-13,16H2,1-6H3,(H,29,30)/t28-/m0/s1

InChIKey

QJHCDPIYOOXEQS-NDEPHWFRSA-N

Compound name

N-[5-tert-butyl-6-[[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-1,3-benzothiazol-2-yl]methanesulfonamide

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]+	575.17024	231.7
[M+Na]+	597.15218	237.5
[M-H]-	573.15568	237.7
[M+NH4]+	592.19678	237.4
[M+K]+	613.12612	231.4
[M+H-H2O]+	557.16022	225.7
[M+HCOO]-	619.16116	231.5
[M+CH3COO]-	633.17681	249.5
[M+Na-2H]-	595.13763	234.9
[M]+	574.16241	238.3
[M]-	574.16351	238.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.17024

231.7

[M+Na]+

597.15218

237.5

[M-H]-

573.15568

237.7

[M+NH4]+

592.19678

237.4

[M+K]+

613.12612

231.4

[M+H-H2O]+

557.16022

225.7

[M+HCOO]-

619.16116

231.5

[M+CH3COO]-

633.17681

249.5

[M+Na-2H]-

595.13763

234.9

[M]+

574.16241

238.3

[M]-

574.16351

238.3

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

Schembl6296442

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe