CID 3033693

Ita 438

Structural Information

Molecular Formula
C39H35N3OS
SMILES
C1=CC=C(C=C1)CNC(=S)N2C(C3C(NC(C(C2C4=CC=CC=C4)C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C39H35N3OS/c43-38-32-34(28-18-8-2-9-19-28)41-35(29-20-10-3-11-21-29)33(38)37(31-24-14-5-15-25-31)42(36(32)30-22-12-4-13-23-30)39(44)40-26-27-16-6-1-7-17-27/h1-25,32-37,41H,26H2,(H,40,44)
InChIKey
VXVPBEDSAIYPGC-UHFFFAOYSA-N
Compound name
N-benzyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.25006 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.25734 240.4
[M+Na]+ 616.23928 241.6
[M-H]- 592.24278 250.4
[M+NH4]+ 611.28388 239.3
[M+K]+ 632.21322 230.3
[M+H-H2O]+ 576.24732 225.2
[M+HCOO]- 638.24826 244.7
[M+CH3COO]- 652.26391 242.2
[M+Na-2H]- 614.22473 238.4
[M]+ 593.24951 232.5
[M]- 593.25061 232.5
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.