PubChemLite - Schembl6706372 (C31H35ClN4O3)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)CCC2=CC3=C4N2C=C(C(=O)C4=CC(=C3)CN5CCOCC5)C(=O)NCC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H35ClN4O3/c32-25-6-4-22(5-7-25)19-33-31(38)28-21-36-26(8-11-34-9-2-1-3-10-34)18-24-16-23(17-27(29(24)36)30(28)37)20-35-12-14-39-15-13-35/h4-7,16-18,21H,1-3,8-15,19-20H2,(H,33,38)

InChIKey

XTIVCXSROWFYOY-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]-6-(morpholin-4-ylmethyl)-9-oxo-2-(2-piperidin-1-ylethyl)-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]+	547.24703	233.5
[M+Na]+	569.22897	237.0
[M-H]-	545.23247	241.6
[M+NH4]+	564.27357	236.0
[M+K]+	585.20291	229.5
[M+H-H2O]+	529.23701	219.2
[M+HCOO]-	591.23795	238.2
[M+CH3COO]-	605.25360	237.5
[M+Na-2H]-	567.21442	230.1
[M]+	546.23920	233.7
[M]-	546.24030	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.24703

233.5

[M+Na]+

569.22897

237.0

[M-H]-

545.23247

241.6

[M+NH4]+

564.27357

236.0

[M+K]+

585.20291

229.5

[M+H-H2O]+

529.23701

219.2

[M+HCOO]-

591.23795

238.2

[M+CH3COO]-

605.25360

237.5

[M+Na-2H]-

567.21442

230.1

[M]+

546.23920

233.7

[M]-

546.24030

233.7

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

Schembl6706372

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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