CID 3063075

Brn 4619881

Structural Information

Molecular Formula
C31H32N4OS
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC4(CC5=CC=CC=C5SC6=CC=CC=C64)C#N
InChI
InChI=1S/C31H32N4OS/c32-22-30(21-24-9-4-6-13-27(24)37-28-14-7-5-12-26(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
YTPATQVZEIPRQD-UHFFFAOYSA-N
Compound name
5-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]-6H-benzo[b][1]benzothiepine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.22968 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.23696 222.2
[M+Na]+ 531.21890 233.0
[M+NH4]+ 526.26350 228.3
[M+K]+ 547.19284 218.4
[M-H]- 507.22240 220.9
[M+Na-2H]- 529.20435 226.9
[M]+ 508.22913 223.4
[M]- 508.23023 223.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.