CID 3033691

Ita 436

Structural Information

Molecular Formula
C34H33N3OS
SMILES
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/C34H33N3OS/c1-2-35-34(39)37-31(25-19-11-5-12-20-25)27-29(23-15-7-3-8-16-23)36-30(24-17-9-4-10-18-24)28(33(27)38)32(37)26-21-13-6-14-22-26/h3-22,27-32,36H,2H2,1H3,(H,35,39)
InChIKey
CTHVGJBDAFUCSY-UHFFFAOYSA-N
Compound name
N-ethyl-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

531.23444 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.24172 228.1
[M+Na]+ 554.22366 230.5
[M-H]- 530.22716 236.2
[M+NH4]+ 549.26826 230.4
[M+K]+ 570.19760 219.9
[M+H-H2O]+ 514.23170 214.6
[M+HCOO]- 576.23264 233.1
[M+CH3COO]- 590.24829 231.4
[M+Na-2H]- 552.20911 226.0
[M]+ 531.23389 221.7
[M]- 531.23499 221.7
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.