CID 44582884

Chembl489450

Structural Information

Molecular Formula
C23H28N2O3S
SMILES
C1CCC(CC1)C(=O)N2C3CCC2CN(C3)S(=O)(=O)C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C23H28N2O3S/c26-23(18-8-2-1-3-9-18)25-19-13-14-20(25)16-24(15-19)29(27,28)22-12-6-10-17-7-4-5-11-21(17)22/h4-7,10-12,18-20H,1-3,8-9,13-16H2
InChIKey
REHIEVFQRQVSNB-UHFFFAOYSA-N
Compound name
cyclohexyl-(3-naphthalen-1-ylsulfonyl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

412.18207 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.18935 197.0
[M+Na]+ 435.17129 200.1
[M-H]- 411.17479 202.0
[M+NH4]+ 430.21589 208.6
[M+K]+ 451.14523 194.7
[M+H-H2O]+ 395.17933 188.3
[M+HCOO]- 457.18027 200.9
[M+CH3COO]- 471.19592 203.4
[M+Na-2H]- 433.15674 196.2
[M]+ 412.18152 192.8
[M]- 412.18262 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe