PubChemLite - Schembl6711022 (C33H39ClN4O3)

Structural Information

Molecular Formula

SMILES

CCC1CCCCN1CCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C33H39ClN4O3/c1-2-27-5-3-4-11-37(27)12-10-28-19-25-17-24(21-36-13-15-41-16-14-36)18-29-31(25)38(28)22-30(32(29)39)33(40)35-20-23-6-8-26(34)9-7-23/h6-9,17-19,22,27H,2-5,10-16,20-21H2,1H3,(H,35,40)

InChIKey

WYIXNCAMAIMIFC-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[2-(2-ethylpiperidin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide

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]+	575.27834	243.7
[M+Na]+	597.26028	247.1
[M-H]-	573.26378	251.8
[M+NH4]+	592.30488	245.3
[M+K]+	613.23422	239.3
[M+H-H2O]+	557.26832	229.2
[M+HCOO]-	619.26926	247.6
[M+CH3COO]-	633.28491	247.1
[M+Na-2H]-	595.24573	238.5
[M]+	574.27051	244.9
[M]-	574.27161	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.27834

243.7

[M+Na]+

597.26028

247.1

[M-H]-

573.26378

251.8

[M+NH4]+

592.30488

245.3

[M+K]+

613.23422

239.3

[M+H-H2O]+

557.26832

229.2

[M+HCOO]-

619.26926

247.6

[M+CH3COO]-

633.28491

247.1

[M+Na-2H]-

595.24573

238.5

[M]+

574.27051

244.9

[M]-

574.27161

244.9

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

Schembl6711022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe