PubChemLite - Mn-246 (C24H30ClNO4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)COC1=CC=CC(=C1)C2CCCC(C2)NCC(C3=CC(=CC=C3)Cl)O

InChI

InChI=1S/C24H30ClNO4/c1-2-29-24(28)16-30-22-11-5-7-18(14-22)17-6-4-10-21(13-17)26-15-23(27)19-8-3-9-20(25)12-19/h3,5,7-9,11-12,14,17,21,23,26-27H,2,4,6,10,13,15-16H2,1H3

InChIKey

UPMCSBJEHWPRBK-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[3-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]cyclohexyl]phenoxy]acetate

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]+	432.19362	203.7
[M+Na]+	454.17556	205.6
[M-H]-	430.17906	210.1
[M+NH4]+	449.22016	212.4
[M+K]+	470.14950	200.2
[M+H-H2O]+	414.18360	194.4
[M+HCOO]-	476.18454	215.6
[M+CH3COO]-	490.20019	227.0
[M+Na-2H]-	452.16101	201.2
[M]+	431.18579	204.1
[M]-	431.18689	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.19362

203.7

[M+Na]+

454.17556

205.6

[M-H]-

430.17906

210.1

[M+NH4]+

449.22016

212.4

[M+K]+

470.14950

200.2

[M+H-H2O]+

414.18360

194.4

[M+HCOO]-

476.18454

215.6

[M+CH3COO]-

490.20019

227.0

[M+Na-2H]-

452.16101

201.2

[M]+

431.18579

204.1

[M]-

431.18689

204.1

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

Mn-246

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe