CID 5274775

Chembl252142

Structural Information

Molecular Formula
C32H36N4O2S
SMILES
C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)C(=O)N4CCC(CC4)CNCC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C32H36N4O2S/c37-30(25-7-2-1-3-8-25)35-32-34-28-13-12-27(19-29(28)39-32)31(38)36-16-14-22(15-17-36)20-33-21-23-10-11-24-6-4-5-9-26(24)18-23/h4-6,9-13,18-19,22,25,33H,1-3,7-8,14-17,20-21H2,(H,34,35,37)
InChIKey
NUAQFEKSVCJEPW-UHFFFAOYSA-N
Compound name
N-[6-[4-[(naphthalen-2-ylmethylamino)methyl]piperidine-1-carbonyl]-1,3-benzothiazol-2-yl]cyclohexanecarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.2559 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26318 222.4
[M+Na]+ 563.24512 222.7
[M-H]- 539.24862 231.1
[M+NH4]+ 558.28972 226.9
[M+K]+ 579.21906 215.1
[M+H-H2O]+ 523.25316 210.7
[M+HCOO]- 585.25410 229.7
[M+CH3COO]- 599.26975 226.3
[M+Na-2H]- 561.23057 220.4
[M]+ 540.25535 217.5
[M]- 540.25645 217.5
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.