CID 3033694

Ita 439

Structural Information

Molecular Formula
C35H35N3OS
SMILES
CCNC(=S)N1C(C2C(NC(C(C1C3=CC=CC=C3)(C2=O)C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C35H35N3OS/c1-3-36-34(40)38-30(25-18-10-5-11-19-25)28-29(24-16-8-4-9-17-24)37-31(26-20-12-6-13-21-26)35(2,33(28)39)32(38)27-22-14-7-15-23-27/h4-23,28-32,37H,3H2,1-2H3,(H,36,40)
InChIKey
NRQCCQONPKCRFB-UHFFFAOYSA-N
Compound name
N-ethyl-1-methyl-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

545.25006 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.25734 233.2
[M+Na]+ 568.23928 236.3
[M-H]- 544.24278 241.4
[M+NH4]+ 563.28388 236.9
[M+K]+ 584.21322 226.1
[M+H-H2O]+ 528.24732 219.1
[M+HCOO]- 590.24826 237.9
[M+CH3COO]- 604.26391 236.5
[M+Na-2H]- 566.22473 231.6
[M]+ 545.24951 227.5
[M]- 545.25061 227.5
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.