PubChemLite - E7016 (C20H19N3O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1O)CC2=CC3=C(C=C2)OC4=CC=CC5=C4C3=NNC5=O

InChI

InChI=1S/C20H19N3O3/c24-13-6-8-23(9-7-13)11-12-4-5-16-15(10-12)19-18-14(20(25)22-21-19)2-1-3-17(18)26-16/h1-5,10,13,24H,6-9,11H2,(H,22,25)

InChIKey

HAVFFEMDLROBGI-UHFFFAOYSA-N

Compound name

4-[(4-hydroxypiperidin-1-yl)methyl]-8-oxa-15,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17)-heptaen-14-one

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]+	350.14992	184.3
[M+Na]+	372.13186	200.2
[M+NH4]+	367.17646	192.1
[M+K]+	388.10580	192.1
[M-H]-	348.13536	188.9
[M+Na-2H]-	370.11731	188.3
[M]+	349.14209	187.9
[M]-	349.14319	187.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.14992

184.3

[M+Na]+

372.13186

200.2

[M+NH4]+

367.17646

192.1

[M+K]+

388.10580

192.1

[M-H]-

348.13536

188.9

[M+Na-2H]-

370.11731

188.3

[M]+

349.14209

187.9

[M]-

349.14319

187.9

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

E7016

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe