PubChemLite - Schembl6708302 (C30H35ClN4O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCC1=CC2=C3N1C=C(C(=O)C3=CC(=C2)CN4CCOCC4)C(=O)NCC5=CC=C(C=C5)Cl

InChI

InChI=1S/C30H35ClN4O3/c1-3-33(4-2)10-9-25-17-23-15-22(19-34-11-13-38-14-12-34)16-26-28(23)35(25)20-27(29(26)36)30(37)32-18-21-5-7-24(31)8-6-21/h5-8,15-17,20H,3-4,9-14,18-19H2,1-2H3,(H,32,37)

InChIKey

RRROOLJCTIIARA-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[2-(diethylamino)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]+	535.24703	234.8
[M+Na]+	557.22897	239.9
[M-H]-	533.23247	243.7
[M+NH4]+	552.27357	240.6
[M+K]+	573.20291	234.0
[M+H-H2O]+	517.23701	222.6
[M+HCOO]-	579.23795	246.0
[M+CH3COO]-	593.25360	240.9
[M+Na-2H]-	555.21442	233.1
[M]+	534.23920	242.0
[M]-	534.24030	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.24703

234.8

[M+Na]+

557.22897

239.9

[M-H]-

533.23247

243.7

[M+NH4]+

552.27357

240.6

[M+K]+

573.20291

234.0

[M+H-H2O]+

517.23701

222.6

[M+HCOO]-

579.23795

246.0

[M+CH3COO]-

593.25360

240.9

[M+Na-2H]-

555.21442

233.1

[M]+

534.23920

242.0

[M]-

534.24030

242.0

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

Schembl6708302

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe