CID 5274819

(1r,3r)-n-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(2-naphthylmethylamino)cyclohexanecarboxamide

Structural Information

Molecular Formula
C32H36N4O2S
SMILES
C1CCC(CC1)C(=O)NC2=NC3=C(S2)C=C(C=C3)NC(=O)[C@@H]4CCC[C@H](C4)NCC5=CC6=CC=CC=C6C=C5
InChI
InChI=1S/C32H36N4O2S/c37-30(23-8-2-1-3-9-23)36-32-35-28-16-15-27(19-29(28)39-32)34-31(38)25-11-6-12-26(18-25)33-20-21-13-14-22-7-4-5-10-24(22)17-21/h4-5,7,10,13-17,19,23,25-26,33H,1-3,6,8-9,11-12,18,20H2,(H,34,38)(H,35,36,37)/t25-,26-/m1/s1
InChIKey
VZSYTNVKRSAXSQ-CLJLJLNGSA-N
Compound name
(1R,3R)-N-[2-(cyclohexanecarbonylamino)-1,3-benzothiazol-6-yl]-3-(naphthalen-2-ylmethylamino)cyclohexane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.2559 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.26318 218.4
[M+Na]+ 563.24512 217.9
[M-H]- 539.24862 228.1
[M+NH4]+ 558.28972 223.8
[M+K]+ 579.21906 210.7
[M+H-H2O]+ 523.25316 207.4
[M+HCOO]- 585.25410 227.9
[M+CH3COO]- 599.26975 222.5
[M+Na-2H]- 561.23057 217.8
[M]+ 540.25535 212.6
[M]- 540.25645 212.7
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.