PubChemLite - Schembl6706387 (C32H38ClN5O3)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CCCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C32H38ClN5O3/c1-35-9-11-36(12-10-35)8-2-3-27-19-25-17-24(21-37-13-15-41-16-14-37)18-28-30(25)38(27)22-29(31(28)39)32(40)34-20-23-4-6-26(33)7-5-23/h4-7,17-19,22H,2-3,8-16,20-21H2,1H3,(H,34,40)

InChIKey

DHPPTHHQYLEKME-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)propyl]-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]+	576.27358	242.8
[M+Na]+	598.25552	246.5
[M-H]-	574.25902	249.7
[M+NH4]+	593.30012	242.9
[M+K]+	614.22946	238.6
[M+H-H2O]+	558.26356	227.5
[M+HCOO]-	620.26450	245.6
[M+CH3COO]-	634.28015	245.8
[M+Na-2H]-	596.24097	238.1
[M]+	575.26575	244.0
[M]-	575.26685	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.27358

242.8

[M+Na]+

598.25552

246.5

[M-H]-

574.25902

249.7

[M+NH4]+

593.30012

242.9

[M+K]+

614.22946

238.6

[M+H-H2O]+

558.26356

227.5

[M+HCOO]-

620.26450

245.6

[M+CH3COO]-

634.28015

245.8

[M+Na-2H]-

596.24097

238.1

[M]+

575.26575

244.0

[M]-

575.26685

244.0

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

Schembl6706387

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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