PubChemLite - Ns00117287 (C28H27NO5S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O

InChI

InChI=1S/C28H27NO5S/c30-20-7-10-22-25(17-20)35-28(19-6-11-23(31)24(32)16-19)26(22)27(33)18-4-8-21(9-5-18)34-15-14-29-12-2-1-3-13-29/h4-11,16-17,30-32H,1-3,12-15H2

InChIKey

BZOICNYNBOJKPQ-UHFFFAOYSA-N

Compound name

[2-(3,4-dihydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone

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]+	490.16826	214.6
[M+Na]+	512.15020	219.7
[M-H]-	488.15370	222.9
[M+NH4]+	507.19480	221.1
[M+K]+	528.12414	212.9
[M+H-H2O]+	472.15824	205.4
[M+HCOO]-	534.15918	223.9
[M+CH3COO]-	548.17483	221.1
[M+Na-2H]-	510.13565	211.1
[M]+	489.16043	215.7
[M]-	489.16153	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.16826

214.6

[M+Na]+

512.15020

219.7

[M-H]-

488.15370

222.9

[M+NH4]+

507.19480

221.1

[M+K]+

528.12414

212.9

[M+H-H2O]+

472.15824

205.4

[M+HCOO]-

534.15918

223.9

[M+CH3COO]-

548.17483

221.1

[M+Na-2H]-

510.13565

211.1

[M]+

489.16043

215.7

[M]-

489.16153

215.7

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

Ns00117287

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe