PubChemLite - Ns00117293 (C26H29NO5S)

Structural Information

Molecular Formula

SMILES

CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C)\C2=CC=C(C=C2)OS(=O)(=O)O)/C3=CC=CC=C3

InChI

InChI=1S/C26H29NO5S/c1-4-25(20-8-6-5-7-9-20)26(22-12-16-24(17-13-22)32-33(28,29)30)21-10-14-23(15-11-21)31-19-18-27(2)3/h5-17H,4,18-19H2,1-3H3,(H,28,29,30)/b26-25+

InChIKey

CFSXIBDXCWVFJR-OCEACIFDSA-N

Compound name

[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] hydrogen sulfate

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]+	468.18392	212.6
[M+Na]+	490.16586	215.4
[M-H]-	466.16936	221.1
[M+NH4]+	485.21046	219.7
[M+K]+	506.13980	211.4
[M+H-H2O]+	450.17390	202.3
[M+HCOO]-	512.17484	226.9
[M+CH3COO]-	526.19049	234.8
[M+Na-2H]-	488.15131	212.0
[M]+	467.17609	217.7
[M]-	467.17719	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.18392

212.6

[M+Na]+

490.16586

215.4

[M-H]-

466.16936

221.1

[M+NH4]+

485.21046

219.7

[M+K]+

506.13980

211.4

[M+H-H2O]+

450.17390

202.3

[M+HCOO]-

512.17484

226.9

[M+CH3COO]-

526.19049

234.8

[M+Na-2H]-

488.15131

212.0

[M]+

467.17609

217.7

[M]-

467.17719

217.7

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

Ns00117293

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe