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]+	480.183916	212.4
[M+Na]+	502.165858	216.2
[M-H]-	478.169364	221.0
[M+NH4]+	497.210463	216.5
[M+K]+	518.139798	210.8
[M+H-H2O]+	462.173900	201.1
[M+HCOO]-	524.174841	218.6
[M+CH3COO]-	538.190491	218.1
[M+Na-2H]-	500.151306	211.0
[M]+	479.17609142	210.6
[M]-	479.17718858	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.183916

212.4

[M+Na]+

502.165858

216.2

[M-H]-

478.169364

221.0

[M+NH4]+

497.210463

216.5

[M+K]+

518.139798

210.8

[M+H-H2O]+

462.173900

201.1

[M+HCOO]-

524.174841

218.6

[M+CH3COO]-

538.190491

218.1

[M+Na-2H]-

500.151306

211.0

[M]+

479.17609142

210.6

[M]-

479.17718858

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