PubChemLite - Chembl61756 (C28H32O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC(=C(C(=O)O1)SC2=C(C3=CC=CC=C3S2)C(C)(C)C)O)CCC4=CC=C(C=C4)O

InChI

InChI=1S/C28H32O4S2/c1-17(2)28(15-14-18-10-12-19(29)13-11-18)16-21(30)24(25(31)32-28)34-26-23(27(3,4)5)20-8-6-7-9-22(20)33-26/h6-13,17,29-30H,14-16H2,1-5H3/t28-/m0/s1

InChIKey

OQBCHIQUYZVQLP-NDEPHWFRSA-N

Compound name

(2S)-5-[(3-tert-butyl-1-benzothiophen-2-yl)sulfanyl]-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propan-2-yl-3H-pyran-6-one

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]+	497.18148	217.2
[M+Na]+	519.16342	224.4
[M-H]-	495.16692	225.3
[M+NH4]+	514.20802	227.7
[M+K]+	535.13736	218.8
[M+H-H2O]+	479.17146	211.3
[M+HCOO]-	541.17240	222.1
[M+CH3COO]-	555.18805	234.9
[M+Na-2H]-	517.14887	215.8
[M]+	496.17365	223.9
[M]-	496.17475	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.18148

217.2

[M+Na]+

519.16342

224.4

[M-H]-

495.16692

225.3

[M+NH4]+

514.20802

227.7

[M+K]+

535.13736

218.8

[M+H-H2O]+

479.17146

211.3

[M+HCOO]-

541.17240

222.1

[M+CH3COO]-

555.18805

234.9

[M+Na-2H]-

517.14887

215.8

[M]+

496.17365

223.9

[M]-

496.17475

223.9

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

Chembl61756

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe