PubChemLite - Tcmdc-139245 (C27H31Cl2N3O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CNC3=C2C=C(C=C3)O)CCCCCNC(=O)/C=C/C4=CC(=C(C=C4)Cl)Cl

InChI

InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+

InChIKey

QBRLVMQBZIFWTB-WEVVVXLNSA-N

Compound name

(E)-3-(3,4-dichlorophenyl)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide

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]+	500.18660	221.5
[M+Na]+	522.16854	226.7
[M-H]-	498.17204	224.9
[M+NH4]+	517.21314	228.1
[M+K]+	538.14248	215.9
[M+H-H2O]+	482.17658	211.5
[M+HCOO]-	544.17752	225.8
[M+CH3COO]-	558.19317	226.5
[M+Na-2H]-	520.15399	217.2
[M]+	499.17877	222.2
[M]-	499.17987	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.18660

221.5

[M+Na]+

522.16854

226.7

[M-H]-

498.17204

224.9

[M+NH4]+

517.21314

228.1

[M+K]+

538.14248

215.9

[M+H-H2O]+

482.17658

211.5

[M+HCOO]-

544.17752

225.8

[M+CH3COO]-

558.19317

226.5

[M+Na-2H]-

520.15399

217.2

[M]+

499.17877

222.2

[M]-

499.17987

222.2

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

Tcmdc-139245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe