CID 3033695

Ita 440

Structural Information

Molecular Formula
C36H35N3OS
SMILES
CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=S)NCC=C)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C36H35N3OS/c1-3-24-37-35(41)39-31(26-18-10-5-11-19-26)29-30(25-16-8-4-9-17-25)38-32(27-20-12-6-13-21-27)36(2,34(29)40)33(39)28-22-14-7-15-23-28/h3-23,29-33,38H,1,24H2,2H3,(H,37,41)
InChIKey
URZOCRBDYMBMOV-UHFFFAOYSA-N
Compound name
1-methyl-9-oxo-2,4,6,8-tetraphenyl-N-prop-2-enyl-3,7-diazabicyclo[3.3.1]nonane-3-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.25006 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.25734 236.6
[M+Na]+ 580.23928 239.5
[M-H]- 556.24278 244.6
[M+NH4]+ 575.28388 239.7
[M+K]+ 596.21322 228.6
[M+H-H2O]+ 540.24732 222.4
[M+HCOO]- 602.24826 241.2
[M+CH3COO]- 616.26391 239.5
[M+Na-2H]- 578.22473 234.6
[M]+ 557.24951 230.5
[M]- 557.25061 230.5
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.