PubChemLite - Ns00116983 (C27H29NO5S)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCOC2=CC=C(C=C2)C3C(S(=O)C4=C(O3)C=CC(=C4)O)C5=CC=C(C=C5)O

InChI

InChI=1S/C27H29NO5S/c29-21-8-4-20(5-9-21)27-26(33-24-13-10-22(30)18-25(24)34(27)31)19-6-11-23(12-7-19)32-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2

InChIKey

QFAOUVIEXOWBQC-UHFFFAOYSA-N

Compound name

3-(4-hydroxyphenyl)-4-oxo-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4lambda4-benzoxathiin-6-ol

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]+	480.18392	212.4
[M+Na]+	502.16586	216.2
[M-H]-	478.16936	221.0
[M+NH4]+	497.21046	216.5
[M+K]+	518.13980	210.8
[M+H-H2O]+	462.17390	201.1
[M+HCOO]-	524.17484	218.6
[M+CH3COO]-	538.19049	218.1
[M+Na-2H]-	500.15131	211.0
[M]+	479.17609	210.6
[M]-	479.17719	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.18392

212.4

[M+Na]+

502.16586

216.2

[M-H]-

478.16936

221.0

[M+NH4]+

497.21046

216.5

[M+K]+

518.13980

210.8

[M+H-H2O]+

462.17390

201.1

[M+HCOO]-

524.17484

218.6

[M+CH3COO]-

538.19049

218.1

[M+Na-2H]-

500.15131

211.0

[M]+

479.17609

210.6

[M]-

479.17719

210.6

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

Ns00116983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe