Ns00117120 (C28H27NO5S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C(=O)C3=C(SC4=C3C=CC(=C4O)O)C5=CC=C(C=C5)O

InChI

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

InChIKey

CKWWJQCMSWDCDG-UHFFFAOYSA-N

Compound name

[6,7-dihydroxy-2-(4-hydroxyphenyl)-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]+	490.168256	214.6
[M+Na]+	512.150198	219.7
[M-H]-	488.153704	222.9
[M+NH4]+	507.194803	221.1
[M+K]+	528.124138	212.9
[M+H-H2O]+	472.158240	205.4
[M+HCOO]-	534.159181	223.9
[M+CH3COO]-	548.174831	221.1
[M+Na-2H]-	510.135646	211.1
[M]+	489.16043142	215.7
[M]-	489.16152858	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.168256

214.6

[M+Na]+

512.150198

219.7

[M-H]-

488.153704

222.9

[M+NH4]+

507.194803

221.1

[M+K]+

528.124138

212.9

[M+H-H2O]+

472.158240

205.4

[M+HCOO]-

534.159181

223.9

[M+CH3COO]-

548.174831

221.1

[M+Na-2H]-

510.135646

211.1

[M]+

489.16043142

215.7

[M]-

489.16152858

215.7

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

Ns00117120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe