CID 54814

Ita 431

Structural Information

Molecular Formula
C38H39N3O2
SMILES
C1CCC(CC1)NC(=O)N2C(C3C(NC(C(C2C4=CC=CC=C4)C3=O)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C38H39N3O2/c42-37-31-33(26-16-6-1-7-17-26)40-34(27-18-8-2-9-19-27)32(37)36(29-22-12-4-13-23-29)41(35(31)28-20-10-3-11-21-28)38(43)39-30-24-14-5-15-25-30/h1-4,6-13,16-23,30-36,40H,5,14-15,24-25H2,(H,39,43)
InChIKey
XJEDJDYJFNUOLS-UHFFFAOYSA-N
Compound name
N-cyclohexyl-9-oxo-2,4,6,8-tetraphenyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.3042 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.31148 238.5
[M+Na]+ 592.29342 236.2
[M-H]- 568.29692 247.8
[M+NH4]+ 587.33802 236.9
[M+K]+ 608.26736 226.5
[M+H-H2O]+ 552.30146 221.3
[M+HCOO]- 614.30240 242.9
[M+CH3COO]- 628.31805 239.2
[M+Na-2H]- 590.27887 234.2
[M]+ 569.30365 224.7
[M]- 569.30475 224.7
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.