PubChemLite - Brn 4620880 (C31H32N4OS)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC4(C5=CC=CC=C5CSC6=CC=CC=C64)C#N

InChI

InChI=1S/C31H32N4OS/c32-22-30(26-12-5-4-9-24(26)21-37-28-14-7-6-13-27(28)30)15-8-18-34-19-16-31(17-20-34)29(36)33-23-35(31)25-10-2-1-3-11-25/h1-7,9-14H,8,15-21,23H2,(H,33,36)

InChIKey

JKXNIEFHYYOLOD-UHFFFAOYSA-N

Compound name

11-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]-6H-benzo[c][1]benzothiepine-11-carbonitrile

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]+	509.23696	231.5
[M+Na]+	531.21890	240.0
[M-H]-	507.22240	236.2
[M+NH4]+	526.26350	239.1
[M+K]+	547.19284	227.5
[M+H-H2O]+	491.22694	213.3
[M+HCOO]-	553.22788	232.9
[M+CH3COO]-	567.24353	234.2
[M+Na-2H]-	529.20435	228.3
[M]+	508.22913	219.7
[M]-	508.23023	219.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.23696

231.5

[M+Na]+

531.21890

240.0

[M-H]-

507.22240

236.2

[M+NH4]+

526.26350

239.1

[M+K]+

547.19284

227.5

[M+H-H2O]+

491.22694

213.3

[M+HCOO]-

553.22788

232.9

[M+CH3COO]-

567.24353

234.2

[M+Na-2H]-

529.20435

228.3

[M]+

508.22913

219.7

[M]-

508.23023

219.7

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

Brn 4620880

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe