CID 3033692

Ita 437

Structural Information

Molecular Formula
C35H33N3OS
SMILES
C=CCNC(=S)N1C(C2C(NC(C(C1C3=CC=CC=C3)C2=O)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C35H33N3OS/c1-2-23-36-35(40)38-32(26-19-11-5-12-20-26)28-30(24-15-7-3-8-16-24)37-31(25-17-9-4-10-18-25)29(34(28)39)33(38)27-21-13-6-14-22-27/h2-22,28-33,37H,1,23H2,(H,36,40)
InChIKey
IJNLWDFJRWFCHD-UHFFFAOYSA-N
Compound name
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

543.23444 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24172 231.6
[M+Na]+ 566.22366 233.8
[M-H]- 542.22716 239.6
[M+NH4]+ 561.26826 233.3
[M+K]+ 582.19760 222.5
[M+H-H2O]+ 526.23170 218.0
[M+HCOO]- 588.23264 236.5
[M+CH3COO]- 602.24829 234.5
[M+Na-2H]- 564.20911 229.0
[M]+ 543.23389 224.8
[M]- 543.23499 224.8
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.