PubChemLite - Schembl5623923 (C27H29ClN2O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)OCCCN2CCOCC2)NC(=O)COC3=C(C=C(C=C3)Cl)C(=O)C4=CC=CS4

InChI

InChI=1S/C27H29ClN2O5S/c1-19-16-21(34-12-3-9-30-10-13-33-14-11-30)6-7-23(19)29-26(31)18-35-24-8-5-20(28)17-22(24)27(32)25-4-2-15-36-25/h2,4-8,15-17H,3,9-14,18H2,1H3,(H,29,31)

InChIKey

ADMRJVQZXOEDOB-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(thiophene-2-carbonyl)phenoxy]-N-[2-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]acetamide

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]+	529.15584	225.7
[M+Na]+	551.13778	228.9
[M-H]-	527.14128	236.7
[M+NH4]+	546.18238	230.6
[M+K]+	567.11172	224.3
[M+H-H2O]+	511.14582	215.9
[M+HCOO]-	573.14676	233.7
[M+CH3COO]-	587.16241	242.5
[M+Na-2H]-	549.12323	220.7
[M]+	528.14801	231.6
[M]-	528.14911	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.15584

225.7

[M+Na]+

551.13778

228.9

[M-H]-

527.14128

236.7

[M+NH4]+

546.18238

230.6

[M+K]+

567.11172

224.3

[M+H-H2O]+

511.14582

215.9

[M+HCOO]-

573.14676

233.7

[M+CH3COO]-

587.16241

242.5

[M+Na-2H]-

549.12323

220.7

[M]+

528.14801

231.6

[M]-

528.14911

231.6

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

Schembl5623923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe