PubChemLite - Vufb-10638 (C36H46N4)

Structural Information

Molecular Formula

SMILES

C1CC2=C(C1)C(=C3CCCC3=C2CN4CCN(CC4)CC5=CC=CC=C5)CN6CCN(CC6)CC7=CC=CC=C7

InChI

InChI=1S/C36H46N4/c1-3-9-29(10-4-1)25-37-17-21-39(22-18-37)27-35-31-13-7-15-33(31)36(34-16-8-14-32(34)35)28-40-23-19-38(20-24-40)26-30-11-5-2-6-12-30/h1-6,9-12H,7-8,13-28H2

InChIKey

VBZKPFURZWGLGU-UHFFFAOYSA-N

Compound name

1-benzyl-4-[[8-[(4-benzylpiperazin-1-yl)methyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]methyl]piperazine

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]+	535.37953	234.7
[M+Na]+	557.36147	233.4
[M-H]-	533.36497	242.9
[M+NH4]+	552.40607	237.6
[M+K]+	573.33541	222.9
[M+H-H2O]+	517.36951	218.1
[M+HCOO]-	579.37045	238.8
[M+CH3COO]-	593.38610	236.4
[M+Na-2H]-	555.34692	223.9
[M]+	534.37170	223.9
[M]-	534.37280	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.37953

234.7

[M+Na]+

557.36147

233.4

[M-H]-

533.36497

242.9

[M+NH4]+

552.40607

237.6

[M+K]+

573.33541

222.9

[M+H-H2O]+

517.36951

218.1

[M+HCOO]-

579.37045

238.8

[M+CH3COO]-

593.38610

236.4

[M+Na-2H]-

555.34692

223.9

[M]+

534.37170

223.9

[M]-

534.37280

223.9

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

Vufb-10638

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe