CID 3033696

Ita 441

Structural Information

Molecular Formula
C40H37N3OS
SMILES
CC12C(NC(C(C1=O)C(N(C2C3=CC=CC=C3)C(=S)NCC4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C40H37N3OS/c1-40-36(31-23-13-5-14-24-31)42-34(29-19-9-3-10-20-29)33(38(40)44)35(30-21-11-4-12-22-30)43(37(40)32-25-15-6-16-26-32)39(45)41-27-28-17-7-2-8-18-28/h2-26,33-37,42H,27H2,1H3,(H,41,45)
InChIKey
SHFZELBWLLTHIC-UHFFFAOYSA-N
Compound name
N-benzyl-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

607.26575 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.27303 246.2
[M+Na]+ 630.25497 248.1
[M-H]- 606.25847 256.3
[M+NH4]+ 625.29957 246.4
[M+K]+ 646.22891 237.2
[M+H-H2O]+ 590.26301 230.0
[M+HCOO]- 652.26395 250.2
[M+CH3COO]- 666.27960 247.9
[M+Na-2H]- 628.24042 244.6
[M]+ 607.26520 239.0
[M]- 607.26630 239.0
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.